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

C13H14N6O2 — CID 66283116

IUPAC7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(CNc2cc3n[nH]c(=O)n3cn2)cc1N
InChIInChI=1S/C13H14N6O2/c1-21-10-3-2-8(4-9(10)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)
InChIKeyYJGCXURMIOHWJD-UHFFFAOYSA-N
MW286.30 g/mol
LogP0.62
Rot. Bonds4

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

7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283116) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283116
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCOc1ccc(CNc2cc3n[nH]c(=O)n3cn2)cc1N
InChIInChI=1S/C13H14N6O2/c1-21-10-3-2-8(4-9(10)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)
InChIKeyYJGCXURMIOHWJD-UHFFFAOYSA-N
XLogP0.62
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(3-amino-4-methoxyphenyl)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

Related Compounds

4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N-(2-methoxy-5-methylphenyl)piperidine-1-carboxamide
CID 50955257
7-(4-fluoro-3-methylanilino)-2-[(4-methoxyphenyl)methyl]-5-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one
CID 53201627
2-[(3-Fluoro-4-methoxyphenyl)methyl]-7-methyl-5-(3-methylanilino)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 95920834
4-{2-Ethyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}-N-(2-methoxy-5-methylphenyl)piperazine-1-carboxamide
CID 91653900
6-tert-butyl-8-[(4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 69483824
8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71467484
2-(3-amino-4-methoxyphenyl)-4-N,4-N-diethyl-6-propyl-1H-pyrimidine-2,4-diamine
CID 149819433
4-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-one
CID 172552683
5-(2-methoxy-5-methylanilino)-6-methyl-2H-1,2,4-triazin-3-one
CID 4430251
5-(2-methoxy-5-methylanilino)-2H-1,2,4-triazin-3-one
CID 22694049
1-[(3-Amino-4-methoxyphenyl)methyl]pyrimidin-2-one
CID 28537698
1-[(3-Amino-4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 30050797

Frequently Asked Questions

What is the IUPAC name of 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283116) is 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is COc1ccc(CNc2cc3n[nH]c(=O)n3cn2)cc1N.
What is the InChIKey of 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YJGCXURMIOHWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-21-10-3-2-8(4-9(10)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-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 286.30 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-amino-4-methoxyphenyl)methylamino]-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).