2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide

C23H21N5OS — CID 2202664

IUPAC2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide
SMILESNc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H21N5OS/c24-22-26-27-23(28(22)19-14-8-3-9-15-19)30-16-20(29)25-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,21H,16H2,(H2,24,26)(H,25,29)
InChIKeyHNYCDRSILXQTHJ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.85
Rot. Bonds7

About 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide

2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide (PubChem CID 2202664) has the molecular formula C23H21N5OS and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide
PubChem CID2202664
Molecular FormulaC23H21N5OS
Molecular Weight415.52 g/mol
Exact Mass415.15
IUPAC Name2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide
SMILESNc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C23H21N5OS/c24-22-26-27-23(28(22)19-14-8-3-9-15-19)30-16-20(29)25-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,21H,16H2,(H2,24,26)(H,25,29)
InChIKeyHNYCDRSILXQTHJ-UHFFFAOYSA-N
XLogP3.85
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzhydryl-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3281126
N-benzhydryl-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1040318
N-(4-acetamidophenyl)-2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 980289
N-[(2R)-3-methylbutan-2-yl]-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40584246
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 40655882
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 980305
N-benzhydryl-2-[[5-(2-chlorophenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2403269
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-benzhydrylacetamide
CID 2595929
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 46269967
N-benzhydryl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 7810110
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42902692
N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide?
The IUPAC name of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide (CID 2202664) is 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide.
What is the SMILES notation for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide?
The canonical SMILES for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide is Nc1nnc(SCC(=O)NC(c2ccccc2)c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide?
The InChIKey is HNYCDRSILXQTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS/c24-22-26-27-23(28(22)19-14-8-3-9-15-19)30-16-20(29)25-21(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,21H,16H2,(H2,24,26)(H,25,29).
What are the key properties of 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide?
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide has a molecular weight of 415.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-benzhydrylacetamide is sourced from PubChem (CID 2202664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).