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

C14H11N3OS2 — CID 877545

IUPAC2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1ncn(-c2ccccc2)n1)c1cccs1
InChIInChI=1S/C14H11N3OS2/c18-12(13-7-4-8-19-13)9-20-14-15-10-17(16-14)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyUMNFXMBKXPZOQX-UHFFFAOYSA-N
MW301.40 g/mol
LogP3.30
Rot. Bonds5

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

2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 877545) has the molecular formula C14H11N3OS2 and a molecular weight of 301.40 g/mol. Its IUPAC name is 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID877545
Molecular FormulaC14H11N3OS2
Molecular Weight301.40 g/mol
Exact Mass301.03
IUPAC Name2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESO=C(CSc1ncn(-c2ccccc2)n1)c1cccs1
InChIInChI=1S/C14H11N3OS2/c18-12(13-7-4-8-19-13)9-20-14-15-10-17(16-14)11-5-2-1-3-6-11/h1-8,10H,9H2
InChIKeyUMNFXMBKXPZOQX-UHFFFAOYSA-N
XLogP3.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.40
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 877545) is 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is O=C(CSc1ncn(-c2ccccc2)n1)c1cccs1.
What is the InChIKey of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is UMNFXMBKXPZOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS2/c18-12(13-7-4-8-19-13)9-20-14-15-10-17(16-14)11-5-2-1-3-6-11/h1-8,10H,9H2.
What are the key properties of 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 301.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 877545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).