2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile

C18H13N5OS — CID 46368024

IUPAC2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-c2nc3ccccc3c3nnc(SCC#N)n23)cc1
InChIInChI=1S/C18H13N5OS/c1-24-13-8-6-12(7-9-13)16-20-15-5-3-2-4-14(15)17-21-22-18(23(16)17)25-11-10-19/h2-9H,11H2,1H3
InChIKeyVJLTWGWLPXVKJJ-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.57
Rot. Bonds4

About 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile

2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile (PubChem CID 46368024) has the molecular formula C18H13N5OS and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile
PubChem CID46368024
Molecular FormulaC18H13N5OS
Molecular Weight347.40 g/mol
Exact Mass347.08
IUPAC Name2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile
SMILESCOc1ccc(-c2nc3ccccc3c3nnc(SCC#N)n23)cc1
InChIInChI=1S/C18H13N5OS/c1-24-13-8-6-12(7-9-13)16-20-15-5-3-2-4-14(15)17-21-22-18(23(16)17)25-11-10-19/h2-9H,11H2,1H3
InChIKeyVJLTWGWLPXVKJJ-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-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile with MolForge

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Related Compounds

N-(3-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 50815404
6-(4-methoxyphenyl)benzimidazolo[1,2-c]quinazoline
CID 12826322
2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3170157
(2R)-2-[[2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]amino]-2-phenylacetamide
CID 92733857
5-phenyl-3-(pyridin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 50815243
N-cyclopropyl-2-[[5-(4-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 25300698
3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 29310532
2-[[2-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetonitrile
CID 16584683
N-(4-fluorophenyl)-N-methyl-2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 22587822
N-cyclopentyl-2-[(5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-3-yl)sulfanyl]acetamide
CID 50815432
4-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 7278257
2-[[5-(4-methoxyphenyl)-4-[(1R,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2089437

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile (CID 46368024) is 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile is COc1ccc(-c2nc3ccccc3c3nnc(SCC#N)n23)cc1.
What is the InChIKey of 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile?
The InChIKey is VJLTWGWLPXVKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5OS/c1-24-13-8-6-12(7-9-13)16-20-15-5-3-2-4-14(15)17-21-22-18(23(16)17)25-11-10-19/h2-9H,11H2,1H3.
What are the key properties of 2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile?
2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-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-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 46368024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).