2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

C21H17N3OS2 — CID 1238698

IUPAC2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C21H17N3OS2/c25-18(19-12-7-13-26-19)15-27-21-23-22-20(14-16-8-3-1-4-9-16)24(21)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyVOZXUJODHSDQIZ-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.89
Rot. Bonds7

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 1238698) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID1238698
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1cccs1
InChIInChI=1S/C21H17N3OS2/c25-18(19-12-7-13-26-19)15-27-21-23-22-20(14-16-8-3-1-4-9-16)24(21)17-10-5-2-6-11-17/h1-13H,14-15H2
InChIKeyVOZXUJODHSDQIZ-UHFFFAOYSA-N
XLogP4.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl {[4-(4-methylphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 667163
2-[[4-(4-Methylphenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 974211
2-{[4-(3-methylphenyl)-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2198225
N-{2-[5-({2-[(3-acetylphenyl)amino]-2-oxoethyl}thio)-4-allyl-4H-1,2,4-triazol-3-yl]ethyl}-2-thiophenecarboxamide
CID 2977207
2-[(4,5-Diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 573971
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylphenyl)ethanone
CID 15991528
N-(3,4-Difluoro-phenyl)-2-(5-thiophen-2-ylmethyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 1859115
2-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2081723
2-({[5-(allylthio)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}thio)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 2248288
2-[(5-{[(4-Methylphenyl)sulfanyl]methyl}-4-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]-1-phenylethanone
CID 5240167
2-((4,5-Diphenyl-4H-1,2,4-triazol-3-YL)thio)-1-phenylethanone
CID 980790
1-(4-fluorophenyl)-2-((4-phenyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)ethanone
CID 1364312

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 1238698) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nnc(Cc2ccccc2)n1-c1ccccc1)c1cccs1.
What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is VOZXUJODHSDQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c25-18(19-12-7-13-26-19)15-27-21-23-22-20(14-16-8-3-1-4-9-16)24(21)17-10-5-2-6-11-17/h1-13H,14-15H2.
What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 391.52 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 1238698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).