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Ici-63197
CAS: 27277-00-5 | C9H13N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27277-00-5
Molecular Formula:
C9H13N5O
Molecular Mass:
207.24 g/mol
Names and Synonyms:
Ici-63197
[1,2,4]Triazolo[1,5-a]pyrimidin-5(4H)-one, 2-amino-6-methyl-4-propyl-
s-Triazolo[1,5-a]pyrimidin-5(4H)-one, 2-amino-6-methyl-4-propyl-
2-Amino-6-methyl-4-propyl[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one
2-Amino-6-methyl-4-propyl-s-triazolo[1,5-a]pyrimid-5(4H)-one
2-Amino-6-methyl-5-oxo-4-propyl-4,5-dihydro-s-triazolo[1,5-a]pyrimidine
ICI 63197
2-Amino-6-methyl-4-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
2-Amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo[1,5-a]pyrimidin-5-one
2-Amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
2-Amino-6-methyl-4-propyl-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
Identifiers:
SMILES:
CCCn1c(=O)c(C)cn2[nH]c(=N)nc12
InChI:
InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.24 g/mol | CAS Common Chemistry |
| 207.237 g/mol | RDKit | |
| 207.112010036 g/mol | RDKit | |
| 208.245 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/ICI-63197 | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=CN2N=C(N=C2N1CCC)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UQDVRVNMIJAGRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-6-methyl-4-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one | CAS Common Chemistry |
| ICI-63197 | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| 6 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.94000000000001 Ų | RDKit |
| 78.94 Ų | RDKit | |
| 77.43 Ų | chempirical lib | |
| LogP | 0.021990000000000065 | RDKit |
| 0.022 | RDKit | |
| 0.1 | chempirical lib | |
| Molar Refractivity | 54.685400000000016 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.56 | chempirical lib |
