2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

C29H22Cl2N4OS — CID 23906683

IUPAC2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C29H22Cl2N4OS/c1-19-11-16-23(17-25(19)31)35-28(21-12-14-22(30)15-13-21)33-34-29(35)37-18-27(36)32-26-10-6-5-9-24(26)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,32,36)
InChIKeyHMUPHNWNIXNRJW-UHFFFAOYSA-N
MW545.50 g/mol
LogP7.95
Rot. Bonds7

About 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide

2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (PubChem CID 23906683) has the molecular formula C29H22Cl2N4OS and a molecular weight of 545.50 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
PubChem CID23906683
Molecular FormulaC29H22Cl2N4OS
Molecular Weight545.50 g/mol
Exact Mass544.09
IUPAC Name2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
SMILESCc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C29H22Cl2N4OS/c1-19-11-16-23(17-25(19)31)35-28(21-12-14-22(30)15-13-21)33-34-29(35)37-18-27(36)32-26-10-6-5-9-24(26)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,32,36)
InChIKeyHMUPHNWNIXNRJW-UHFFFAOYSA-N
XLogP7.95
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126096797
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2193505
N-(3-chloro-4-methylphenyl)-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137046
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126106369
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 126105462
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1386766
N-(3-chloro-4-methylphenyl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2192779
2-[[4-(3-chloro-4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2979221
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 16541072
N-(5-chloro-2-methylphenyl)-2-[[5-(2-chlorophenyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5095562
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
2-[[5-(4-chlorophenyl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
CID 126107768

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide (CID 23906683) is 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccccc3-c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
The InChIKey is HMUPHNWNIXNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4OS/c1-19-11-16-23(17-25(19)31)35-28(21-12-14-22(30)15-13-21)33-34-29(35)37-18-27(36)32-26-10-6-5-9-24(26)20-7-3-2-4-8-20/h2-17H,18H2,1H3,(H,32,36).
What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide?
2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide has a molecular weight of 545.50 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methylphenyl)-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide is sourced from PubChem (CID 23906683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).