2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

C23H18Cl2N4OS — CID 3842048

IUPAC2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N4OS/c24-17-8-6-16(7-9-17)21(30)15-31-23-28-27-22(14-26-19-4-2-1-3-5-19)29(23)20-12-10-18(25)11-13-20/h1-13,26H,14-15H2
InChIKeyPMEBCWNWQSTVKQ-UHFFFAOYSA-N
MW469.40 g/mol
LogP6.16
Rot. Bonds8

About 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone

2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (PubChem CID 3842048) has the molecular formula C23H18Cl2N4OS and a molecular weight of 469.40 g/mol. Its IUPAC name is 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
PubChem CID3842048
Molecular FormulaC23H18Cl2N4OS
Molecular Weight469.40 g/mol
Exact Mass468.06
IUPAC Name2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CSc1nnc(CNc2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18Cl2N4OS/c24-17-8-6-16(7-9-17)21(30)15-31-23-28-27-22(14-26-19-4-2-1-3-5-19)29(23)20-12-10-18(25)11-13-20/h1-13,26H,14-15H2
InChIKeyPMEBCWNWQSTVKQ-UHFFFAOYSA-N
XLogP6.16
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone with MolForge

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Related Compounds

2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1151096
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 17337431
2-[[5-[(4-chloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 40558962
1-(4-chlorophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 853334
N-(3-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3136379
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
1-(4-chlorophenyl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218930
N-[[4-(4-fluorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]methanesulfonamide
CID 1441468
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065
6-[[4-(4-chlorophenyl)-5-phenacylsulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3573018
N-(3-chlorophenyl)-2-[[5-[(4-fluoroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076859
N-(3-chlorophenyl)-2-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1147403

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone (CID 3842048) is 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is O=C(CSc1nnc(CNc2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
The InChIKey is PMEBCWNWQSTVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4OS/c24-17-8-6-16(7-9-17)21(30)15-31-23-28-27-22(14-26-19-4-2-1-3-5-19)29(23)20-12-10-18(25)11-13-20/h1-13,26H,14-15H2.
What are the key properties of 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone?
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone has a molecular weight of 469.40 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 3842048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).