7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C25H20ClN5OS — CID 135729929

IUPAC7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C25H20ClN5OS/c1-15-8-10-19(12-16(15)2)31-23(17-6-4-3-5-7-17)29-30-25(31)33-14-22-27-21-13-18(26)9-11-20(21)24(32)28-22/h3-13H,14H2,1-2H3,(H,27,28,32)
InChIKeyVZJUJLTYKVKKQF-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.73
Rot. Bonds5

About 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 135729929) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID135729929
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1C
InChIInChI=1S/C25H20ClN5OS/c1-15-8-10-19(12-16(15)2)31-23(17-6-4-3-5-7-17)29-30-25(31)33-14-22-27-21-13-18(26)9-11-20(21)24(32)28-22/h3-13H,14H2,1-2H3,(H,27,28,32)
InChIKeyVZJUJLTYKVKKQF-UHFFFAOYSA-N
XLogP5.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

7-chloro-2-[[5-(1H-indol-3-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729969
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1342803
7-chloro-2-[(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135689233
7-chloro-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135729962
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
6-chloro-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135568720
2-[(1R)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135901142
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 3991552
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 5039277
7-chloro-2-[[4-(3-ethylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135760711
5-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methyl-1,2-oxazole
CID 55441820
7-chloro-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135749196

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 135729929) is 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is Cc1ccc(-n2c(SCc3nc4cc(Cl)ccc4c(=O)[nH]3)nnc2-c2ccccc2)cc1C.
What is the InChIKey of 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is VZJUJLTYKVKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c1-15-8-10-19(12-16(15)2)31-23(17-6-4-3-5-7-17)29-30-25(31)33-14-22-27-21-13-18(26)9-11-20(21)24(32)28-22/h3-13H,14H2,1-2H3,(H,27,28,32).
What are the key properties of 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 473.99 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135729929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).