3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine

C13H13ClN6 — CID 19767721

IUPAC3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCN(C)c1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C13H13ClN6/c1-19(2)12-11-13(16-8-15-12)20(18-17-11)7-9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3
InChIKeyZNLMEVQHRBLKDV-UHFFFAOYSA-N
MW288.74 g/mol
LogP1.99
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine

3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 19767721) has the molecular formula C13H13ClN6 and a molecular weight of 288.74 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID19767721
Molecular FormulaC13H13ClN6
Molecular Weight288.74 g/mol
Exact Mass288.09
IUPAC Name3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCN(C)c1ncnc2c1nnn2Cc1ccccc1Cl
InChIInChI=1S/C13H13ClN6/c1-19(2)12-11-13(16-8-15-12)20(18-17-11)7-9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3
InChIKeyZNLMEVQHRBLKDV-UHFFFAOYSA-N
XLogP1.99
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine (CID 19767721) is 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine is CN(C)c1ncnc2c1nnn2Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is ZNLMEVQHRBLKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN6/c1-19(2)12-11-13(16-8-15-12)20(18-17-11)7-9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine?
3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 288.74 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 19767721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).