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

C21H17N3OS2 — CID 562293

IUPAC2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)c1cccs1
InChIInChI=1S/C21H17N3OS2/c25-18(19-12-7-13-26-19)15-27-21-23-22-20(17-10-5-2-6-11-17)24(21)14-16-8-3-1-4-9-16/h1-13H,14-15H2
InChIKeyQVXMDOCMLUHZFW-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.03
Rot. Bonds7

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

2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 562293) has the molecular formula C21H17N3OS2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID562293
Molecular FormulaC21H17N3OS2
Molecular Weight391.52 g/mol
Exact Mass391.08
IUPAC Name2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)c1cccs1
InChIInChI=1S/C21H17N3OS2/c25-18(19-12-7-13-26-19)15-27-21-23-22-20(17-10-5-2-6-11-17)24(21)14-16-8-3-1-4-9-16/h1-13H,14-15H2
InChIKeyQVXMDOCMLUHZFW-UHFFFAOYSA-N
XLogP5.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 562293) is 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)c1cccs1.
What is the InChIKey of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is QVXMDOCMLUHZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS2/c25-18(19-12-7-13-26-19)15-27-21-23-22-20(17-10-5-2-6-11-17)24(21)14-16-8-3-1-4-9-16/h1-13H,14-15H2.
What are the key properties of 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 391.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 562293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).