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

C32H29ClN4OS — CID 4682307

IUPACN-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
SMILESCc1ccccc1CSc1nnc(CNC(=O)C(c2ccccc2)c2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C32H29ClN4OS/c1-22-11-9-10-16-26(22)21-39-32-36-35-29(37(32)28-19-27(33)18-17-23(28)2)20-34-31(38)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,30H,20-21H2,1-2H3,(H,34,38)
InChIKeyHEHXIWXDCHJJOF-UHFFFAOYSA-N
MW553.13 g/mol
LogP7.28
Rot. Bonds9

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

N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide (PubChem CID 4682307) has the molecular formula C32H29ClN4OS and a molecular weight of 553.13 g/mol. Its IUPAC name is N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
PubChem CID4682307
Molecular FormulaC32H29ClN4OS
Molecular Weight553.13 g/mol
Exact Mass552.18
IUPAC NameN-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide
SMILESCc1ccccc1CSc1nnc(CNC(=O)C(c2ccccc2)c2ccccc2)n1-c1cc(Cl)ccc1C
InChIInChI=1S/C32H29ClN4OS/c1-22-11-9-10-16-26(22)21-39-32-36-35-29(37(32)28-19-27(33)18-17-23(28)2)20-34-31(38)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,30H,20-21H2,1-2H3,(H,34,38)
InChIKeyHEHXIWXDCHJJOF-UHFFFAOYSA-N
XLogP7.28
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 ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-ethylurea
CID 1065859
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dichlorophenyl)urea
CID 3439400
2-chloro-N-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 1065091
1-(4-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 42756467
1-(3-bromophenyl)-3-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 4290808
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(4-ethylphenyl)urea
CID 42756471
1-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(3-ethylphenyl)urea
CID 3464477
N-[[4-(5-chloro-2-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropanamide
CID 42746587
1-tert-butyl-3-[[4-(2,5-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]urea
CID 1065949
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]butanamide
CID 42746488

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide (CID 4682307) is N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide is Cc1ccccc1CSc1nnc(CNC(=O)C(c2ccccc2)c2ccccc2)n1-c1cc(Cl)ccc1C.
What is the InChIKey of N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide?
The InChIKey is HEHXIWXDCHJJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4OS/c1-22-11-9-10-16-26(22)21-39-32-36-35-29(37(32)28-19-27(33)18-17-23(28)2)20-34-31(38)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-19,30H,20-21H2,1-2H3,(H,34,38).
What are the key properties of N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide?
N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide has a molecular weight of 553.13 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-chloro-2-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 4682307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).