2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one

C18H15ClN6OS — CID 990970

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one
SMILESCc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N
InChIInChI=1S/C18H15ClN6OS/c1-11-22-23-18(25(11)20)27-10-16-21-14-8-4-2-6-12(14)17(26)24(16)15-9-5-3-7-13(15)19/h2-9H,10,20H2,1H3
InChIKeyBQCMUZBRGIQEAZ-UHFFFAOYSA-N
MW398.88 g/mol
LogP2.95
Rot. Bonds4

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one (PubChem CID 990970) has the molecular formula C18H15ClN6OS and a molecular weight of 398.88 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one
PubChem CID990970
Molecular FormulaC18H15ClN6OS
Molecular Weight398.88 g/mol
Exact Mass398.07
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one
SMILESCc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N
InChIInChI=1S/C18H15ClN6OS/c1-11-22-23-18(25(11)20)27-10-16-21-14-8-4-2-6-12(14)17(26)24(16)15-9-5-3-7-13(15)19/h2-9H,10,20H2,1H3
InChIKeyBQCMUZBRGIQEAZ-UHFFFAOYSA-N
XLogP2.95
TPSA91.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-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 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one (CID 990970) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one is Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one?
The InChIKey is BQCMUZBRGIQEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6OS/c1-11-22-23-18(25(11)20)27-10-16-21-14-8-4-2-6-12(14)17(26)24(16)15-9-5-3-7-13(15)19/h2-9H,10,20H2,1H3.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one has a molecular weight of 398.88 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)quinazolin-4-one is sourced from PubChem (CID 990970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).