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

C26H26N4OS — CID 35794693

IUPACN-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C26H26N4OS/c1-20-27-28-26(30(20)18-21-12-6-3-7-13-21)32-19-24(31)29(2)25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,25H,18-19H2,1-2H3
InChIKeyRFILNYCFARBRBS-UHFFFAOYSA-N
MW442.59 g/mol
LogP4.97
Rot. Bonds8

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

N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 35794693) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID35794693
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC NameN-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C26H26N4OS/c1-20-27-28-26(30(20)18-21-12-6-3-7-13-21)32-19-24(31)29(2)25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,25H,18-19H2,1-2H3
InChIKeyRFILNYCFARBRBS-UHFFFAOYSA-N
XLogP4.97
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764212
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 41236914
N-benzhydryl-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24574107
N-benzyl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 78854662
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8537612
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,3-diphenylpropyl)acetamide
CID 35961760
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 7988926
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylbutyl)acetamide
CID 35791573
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 40986235
N-benzhydryl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784442

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 35794693) is N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is Cc1nnc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)n1Cc1ccccc1.
What is the InChIKey of N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is RFILNYCFARBRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-20-27-28-26(30(20)18-21-12-6-3-7-13-21)32-19-24(31)29(2)25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,25H,18-19H2,1-2H3.
What are the key properties of N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-benzhydryl-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 442.59 g/mol, XLogP of 4.97, 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-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 35794693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).