3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one

C24H19N5OS — CID 166600575

IUPAC3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1
InChIInChI=1S/C24H19N5OS/c30-23-21-13-7-8-14-22(21)25-24(28(23)15-18-9-3-1-4-10-18)31-17-19-16-29(27-26-19)20-11-5-2-6-12-20/h1-14,16H,15,17H2
InChIKeyPIBDOXLFQXBVRL-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.32
Rot. Bonds6

About 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one

3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 166600575) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
PubChem CID166600575
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1
InChIInChI=1S/C24H19N5OS/c30-23-21-13-7-8-14-22(21)25-24(28(23)15-18-9-3-1-4-10-18)31-17-19-16-29(27-26-19)20-11-5-2-6-12-20/h1-14,16H,15,17H2
InChIKeyPIBDOXLFQXBVRL-UHFFFAOYSA-N
XLogP4.32
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 169409753
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-benzyl-2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 55988647
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-3-phenylquinazolin-4-one
CID 59052586
3-benzyl-2-(3-phenylpropylsulfanyl)quinazolin-4-one
CID 7855351
3-[(4-chlorophenyl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2092632
2-benzylsulfanyl-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 51365254
6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
3-[(4-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 2609185
3-[(4-fluorophenyl)methyl]-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 7225921
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
3-benzyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1071926

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one (CID 166600575) is 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is PIBDOXLFQXBVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c30-23-21-13-7-8-14-22(21)25-24(28(23)15-18-9-3-1-4-10-18)31-17-19-16-29(27-26-19)20-11-5-2-6-12-20/h1-14,16H,15,17H2.
What are the key properties of 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one?
3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 425.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(1-phenyltriazol-4-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 166600575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).