7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C13H14N6O — CID 103110810

IUPAC7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1c(N)cccc1CNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C13H14N6O/c1-8-9(3-2-4-10(8)14)6-15-11-5-12-17-18-13(20)19(12)7-16-11/h2-5,7,15H,6,14H2,1H3,(H,18,20)
InChIKeyHNBHQZNJXAWRML-UHFFFAOYSA-N
MW270.30 g/mol
LogP0.92
Rot. Bonds3

About 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 103110810) has the molecular formula C13H14N6O and a molecular weight of 270.30 g/mol. Its IUPAC name is 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID103110810
Molecular FormulaC13H14N6O
Molecular Weight270.30 g/mol
Exact Mass270.12
IUPAC Name7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1c(N)cccc1CNc1cc2n[nH]c(=O)n2cn1
InChIInChI=1S/C13H14N6O/c1-8-9(3-2-4-10(8)14)6-15-11-5-12-17-18-13(20)19(12)7-16-11/h2-5,7,15H,6,14H2,1H3,(H,18,20)
InChIKeyHNBHQZNJXAWRML-UHFFFAOYSA-N
XLogP0.92
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one 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 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 103110810) is 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1c(N)cccc1CNc1cc2n[nH]c(=O)n2cn1.
What is the InChIKey of 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is HNBHQZNJXAWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O/c1-8-9(3-2-4-10(8)14)6-15-11-5-12-17-18-13(20)19(12)7-16-11/h2-5,7,15H,6,14H2,1H3,(H,18,20).
What are the key properties of 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 270.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-amino-2-methylphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 103110810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).