2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one

C25H20ClN5OS — CID 35431730

IUPAC2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H20ClN5OS/c1-30-22(27-21-10-6-5-9-20(21)24(30)32)16-33-25-29-28-23(18-11-13-19(26)14-12-18)31(25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyBOMXMIJUVMMYPK-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.19
Rot. Bonds6

About 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one (PubChem CID 35431730) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
PubChem CID35431730
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
SMILESCn1c(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C25H20ClN5OS/c1-30-22(27-21-10-6-5-9-20(21)24(30)32)16-33-25-29-28-23(18-11-13-19(26)14-12-18)31(25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChIKeyBOMXMIJUVMMYPK-UHFFFAOYSA-N
XLogP5.19
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one with MolForge

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Related Compounds

6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479822
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30030168
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 35774174
3-benzyl-5-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 38870928
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinazolin-4-one
CID 86790554
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35430037
3-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 35424047
5-chloro-1-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 87018548
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-benzyl-3-(4-tert-butylphenyl)-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazole
CID 52547593

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one (CID 35431730) is 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one is Cn1c(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
The InChIKey is BOMXMIJUVMMYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c1-30-22(27-21-10-6-5-9-20(21)24(30)32)16-33-25-29-28-23(18-11-13-19(26)14-12-18)31(25)15-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3.
What are the key properties of 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one?
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one has a molecular weight of 473.99 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 35431730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).