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

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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).