4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile

C23H15N5OS — CID 2634173

IUPAC4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C23H15N5OS/c24-14-16-10-12-17(13-11-16)15-30-23-26-25-22-27(18-6-2-1-3-7-18)21(29)19-8-4-5-9-20(19)28(22)23/h1-13H,15H2
InChIKeyHSQSFJAUOOONSR-UHFFFAOYSA-N
MW409.47 g/mol
LogP4.20
Rot. Bonds4

About 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile

4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile (PubChem CID 2634173) has the molecular formula C23H15N5OS and a molecular weight of 409.47 g/mol. Its IUPAC name is 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
PubChem CID2634173
Molecular FormulaC23H15N5OS
Molecular Weight409.47 g/mol
Exact Mass409.10
IUPAC Name4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C23H15N5OS/c24-14-16-10-12-17(13-11-16)15-30-23-26-25-22-27(18-6-2-1-3-7-18)21(29)19-8-4-5-9-20(19)28(22)23/h1-13H,15H2
InChIKeyHSQSFJAUOOONSR-UHFFFAOYSA-N
XLogP4.20
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile 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

1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
N-(2-cyanoethyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7877654
(2S)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanenitrile
CID 7877677
4-(2-benzylsulfanyl-4-oxoquinazolin-3-yl)benzonitrile
CID 46664415
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2121335
1-[(6-chloro-3-pyridinyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38863077
N-(2-cyanophenyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3323703
2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanylmethyl]benzonitrile
CID 16565066
1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773032
4-[[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzonitrile
CID 4011950
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367

Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile (CID 2634173) is 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile?
The InChIKey is HSQSFJAUOOONSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5OS/c24-14-16-10-12-17(13-11-16)15-30-23-26-25-22-27(18-6-2-1-3-7-18)21(29)19-8-4-5-9-20(19)28(22)23/h1-13H,15H2.
What are the key properties of 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile?
4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile has a molecular weight of 409.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 2634173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).