3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide

C32H29ClN4OS — CID 5019085

IUPAC3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H29ClN4OS/c1-22-14-16-28(17-15-22)37-30(35-36-32(37)39-21-25-11-6-8-23(2)18-25)29(19-24-9-4-3-5-10-24)34-31(38)26-12-7-13-27(33)20-26/h3-18,20,29H,19,21H2,1-2H3,(H,34,38)
InChIKeyWWKHJHIHJMOOIU-UHFFFAOYSA-N
MW553.13 g/mol
LogP7.54
Rot. Bonds9

About 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide

3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (PubChem CID 5019085) has the molecular formula C32H29ClN4OS and a molecular weight of 553.13 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
PubChem CID5019085
Molecular FormulaC32H29ClN4OS
Molecular Weight553.13 g/mol
Exact Mass552.18
IUPAC Name3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
SMILESCc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C32H29ClN4OS/c1-22-14-16-28(17-15-22)37-30(35-36-32(37)39-21-25-11-6-8-23(2)18-25)29(19-24-9-4-3-5-10-24)34-31(38)26-12-7-13-27(33)20-26/h3-18,20,29H,19,21H2,1-2H3,(H,34,38)
InChIKeyWWKHJHIHJMOOIU-UHFFFAOYSA-N
XLogP7.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.13
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-[(1S)-1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 98270417
4-chloro-N-[(1R)-1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 98418240
1-ethyl-3-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 3679475
2,2-dimethyl-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 3998040
3-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4519304
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]cyclopropanecarboxamide
CID 4274591
3-methoxy-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3645370
4-bromo-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 4206266
1-(3-chlorophenyl)-3-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]urea
CID 42659337
2-fluoro-N-[1-[5-[(3-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 3303557
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-phenylpropanamide
CID 3391188
N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-2-phenylacetamide
CID 4270298

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The IUPAC name of 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide (CID 5019085) is 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(Cc2ccccc2)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
The InChIKey is WWKHJHIHJMOOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4OS/c1-22-14-16-28(17-15-22)37-30(35-36-32(37)39-21-25-11-6-8-23(2)18-25)29(19-24-9-4-3-5-10-24)34-31(38)26-12-7-13-27(33)20-26/h3-18,20,29H,19,21H2,1-2H3,(H,34,38).
What are the key properties of 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide?
3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide has a molecular weight of 553.13 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide is sourced from PubChem (CID 5019085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).