2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

C27H28N4OS — CID 3547199

IUPAC2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4OS/c1-27(2,3)21-17-15-20(16-18-21)25-28-29-26(31(25)23-13-9-6-10-14-23)33-19-24(32)30(4)22-11-7-5-8-12-22/h5-18H,19H2,1-4H3
InChIKeyXZZXQBMLLJMONX-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.99
Rot. Bonds6

About 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 3547199) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID3547199
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N4OS/c1-27(2,3)21-17-15-20(16-18-21)25-28-29-26(31(25)23-13-9-6-10-14-23)33-19-24(32)30(4)22-11-7-5-8-12-22/h5-18H,19H2,1-4H3
InChIKeyXZZXQBMLLJMONX-UHFFFAOYSA-N
XLogP5.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide 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

2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4856146
methyl 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1342395
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 2086115
N-tert-butyl-2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2479478
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenylacetamide
CID 39919821
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2044539
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 112783979
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 40604888
1-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 3725690
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 55675292
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3516679
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3698902

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 3547199) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is XZZXQBMLLJMONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-27(2,3)21-17-15-20(16-18-21)25-28-29-26(31(25)23-13-9-6-10-14-23)33-19-24(32)30(4)22-11-7-5-8-12-22/h5-18H,19H2,1-4H3.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 456.62 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 3547199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).