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Molecule
Zm-241,385
CAS: 139180-30-6 · C16H15N7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139180-30-6
- Molecular Formula
- C16H15N7O2
- Molecular Mass
- 337.34 g/mol
Identifiers
CAS Registry Number
139180-30-6
SMILES
N=c1[nH]c(=NCCc2ccc(O)cc2)[nH]c2nc(-c3ccco3)nn12
InChI Key
PWTBZOIUWZOPFT-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
Names and Synonyms
- Zm-241,385 Systematic Name
- Phenol, 4-[2-[[7-amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]- Synonym
- [1,2,4]Triazolo[1,5-a][1,3,5]triazine, phenol deriv. Synonym
- 4-[2-[[7-Amino-2-(2-furanyl)[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol Synonym
- ZM 241385 Synonym
- 4-[2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl]phenol Synonym
- ZM 241358 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.34 g/mol | CAS Common Chemistry |
| 337.3430000000001 g/mol | RDKit | |
| 337.343 g/mol | RDKit | |
| 368.266 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/ZM-241,385 | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)CCNC2=NC3=NC(=NN3C(=N2)N)C=4OC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=PWTBZOIUWZOPFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[2-[7-Amino-2-(2-furyl)[1,2,4]triazolo[2,3-a][1,3,5]triazin-5-ylamino]ethyl]phenol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 131.35000000000002 Ų | RDKit |
| 131.35 Ų | RDKit | |
| LogP | 0.9739699999999996 | RDKit |
| 0.974 | RDKit | |
| Molar Refractivity | 87.4859 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 337.12872272000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 337.34 g/mol. Edit any field — others recompute live.
