2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C20H18N4OS — CID 71705477

IUPAC2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(Cc2nc3nccc(-c4ccc(SC)cc4)n3n2)cc1
InChIInChI=1S/C20H18N4OS/c1-25-16-7-3-14(4-8-16)13-19-22-20-21-12-11-18(24(20)23-19)15-5-9-17(26-2)10-6-15/h3-12H,13H2,1-2H3
InChIKeyBPYIWIQPTMBAST-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.11
Rot. Bonds5

About 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 71705477) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID71705477
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(Cc2nc3nccc(-c4ccc(SC)cc4)n3n2)cc1
InChIInChI=1S/C20H18N4OS/c1-25-16-7-3-14(4-8-16)13-19-22-20-21-12-11-18(24(20)23-19)15-5-9-17(26-2)10-6-15/h3-12H,13H2,1-2H3
InChIKeyBPYIWIQPTMBAST-UHFFFAOYSA-N
XLogP4.11
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine 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 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 71705477) is 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(Cc2nc3nccc(-c4ccc(SC)cc4)n3n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is BPYIWIQPTMBAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-25-16-7-3-14(4-8-16)13-19-22-20-21-12-11-18(24(20)23-19)15-5-9-17(26-2)10-6-15/h3-12H,13H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 362.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-7-(4-methylsulfanylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 71705477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).