N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

C27H28N4OS — CID 24574107

IUPACN-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccccc1C
InChIInChI=1S/C27H28N4OS/c1-4-31-26(23-18-12-11-13-20(23)2)28-29-27(31)33-19-24(32)30(3)25(21-14-7-5-8-15-21)22-16-9-6-10-17-22/h5-18,25H,4,19H2,1-3H3
InChIKeyTYKIPMIWXZVTHS-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.61
Rot. Bonds8

About N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide

N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 24574107) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
PubChem CID24574107
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC NameN-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
SMILESCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccccc1C
InChIInChI=1S/C27H28N4OS/c1-4-31-26(23-18-12-11-13-20(23)2)28-29-27(31)33-19-24(32)30(3)25(21-14-7-5-8-15-21)22-16-9-6-10-17-22/h5-18,25H,4,19H2,1-3H3
InChIKeyTYKIPMIWXZVTHS-UHFFFAOYSA-N
XLogP5.61
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 35794693
N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784442
2-[ethyl-[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 24576230
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 30317126
2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 3167180
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]acetamide
CID 36714398
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478
N-ethyl-2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137058488
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 48923652
(2R)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N,3-trimethylbutanamide
CID 94800576
3-[[2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-2,2-dimethylpropanamide
CID 60557987
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 24574107) is N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccccc1C.
What is the InChIKey of N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
The InChIKey is TYKIPMIWXZVTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-4-31-26(23-18-12-11-13-20(23)2)28-29-27(31)33-19-24(32)30(3)25(21-14-7-5-8-15-21)22-16-9-6-10-17-22/h5-18,25H,4,19H2,1-3H3.
What are the key properties of N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide?
N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 456.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 24574107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).