N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C33H32N4O2S — CID 23996295

IUPACN-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C33H32N4O2S/c1-23(2)28-16-10-11-17-29(28)37-32(26-18-20-27(39-3)21-19-26)35-36-33(37)40-22-30(38)34-31(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-21,23,31H,22H2,1-3H3,(H,34,38)
InChIKeyINANJRPIYVNNHH-UHFFFAOYSA-N
MW548.71 g/mol
LogP7.06
Rot. Bonds10

About N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 23996295) has the molecular formula C33H32N4O2S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID23996295
Molecular FormulaC33H32N4O2S
Molecular Weight548.71 g/mol
Exact Mass548.22
IUPAC NameN-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2C(C)C)cc1
InChIInChI=1S/C33H32N4O2S/c1-23(2)28-16-10-11-17-29(28)37-32(26-18-20-27(39-3)21-19-26)35-36-33(37)40-22-30(38)34-31(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-21,23,31H,22H2,1-3H3,(H,34,38)
InChIKeyINANJRPIYVNNHH-UHFFFAOYSA-N
XLogP7.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2601634
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 23823173
N-cyclopentyl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2418029
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 35687860
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2365192
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 4239145
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41124032
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23903327
3-(2-methoxyethylsulfanyl)-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 27915027
2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 2407659
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazole
CID 23966494
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 23996295) is N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2-c2ccccc2C(C)C)cc1.
What is the InChIKey of N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is INANJRPIYVNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O2S/c1-23(2)28-16-10-11-17-29(28)37-32(26-18-20-27(39-3)21-19-26)35-36-33(37)40-22-30(38)34-31(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-21,23,31H,22H2,1-3H3,(H,34,38).
What are the key properties of N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 548.71 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[5-(4-methoxyphenyl)-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 23996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).