2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile

C18H13N5OS — CID 16584683

IUPAC2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile
SMILESCOc1ccccc1-c1nc2c3ccccc3nc(SCC#N)n2n1
InChIInChI=1S/C18H13N5OS/c1-24-15-9-5-3-7-13(15)16-21-17-12-6-2-4-8-14(12)20-18(23(17)22-16)25-11-10-19/h2-9H,11H2,1H3
InChIKeyBMSOODSDLXTBNL-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.57
Rot. Bonds4

About 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile

2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile (PubChem CID 16584683) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile
PubChem CID16584683
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile
SMILESCOc1ccccc1-c1nc2c3ccccc3nc(SCC#N)n2n1
InChIInChI=1S/C18H13N5OS/c1-24-15-9-5-3-7-13(15)16-21-17-12-6-2-4-8-14(12)20-18(23(17)22-16)25-11-10-19/h2-9H,11H2,1H3
InChIKeyBMSOODSDLXTBNL-UHFFFAOYSA-N
XLogP3.57
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile 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-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile (CID 16584683) is 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile is COc1ccccc1-c1nc2c3ccccc3nc(SCC#N)n2n1.
What is the InChIKey of 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile?
The InChIKey is BMSOODSDLXTBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c1-24-15-9-5-3-7-13(15)16-21-17-12-6-2-4-8-14(12)20-18(23(17)22-16)25-11-10-19/h2-9H,11H2,1H3.
What are the key properties of 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile?
2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile has a molecular weight of 347.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 16584683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).