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

C14H13N3OS3 — CID 2586512

IUPAC2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCCn1c(SCC(=O)c2cccs2)nnc1-c1cccs1
InChIInChI=1S/C14H13N3OS3/c1-2-17-13(12-6-4-8-20-12)15-16-14(17)21-9-10(18)11-5-3-7-19-11/h3-8H,2,9H2,1H3
InChIKeyARYAHAJFKCLQFQ-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.06
Rot. Bonds6

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

2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 2586512) has the molecular formula C14H13N3OS3 and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
PubChem CID2586512
Molecular FormulaC14H13N3OS3
Molecular Weight335.48 g/mol
Exact Mass335.02
IUPAC Name2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
SMILESCCn1c(SCC(=O)c2cccs2)nnc1-c1cccs1
InChIInChI=1S/C14H13N3OS3/c1-2-17-13(12-6-4-8-20-12)15-16-14(17)21-9-10(18)11-5-3-7-19-11/h3-8H,2,9H2,1H3
InChIKeyARYAHAJFKCLQFQ-UHFFFAOYSA-N
XLogP4.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone (CID 2586512) is 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is CCn1c(SCC(=O)c2cccs2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is ARYAHAJFKCLQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS3/c1-2-17-13(12-6-4-8-20-12)15-16-14(17)21-9-10(18)11-5-3-7-19-11/h3-8H,2,9H2,1H3.
What are the key properties of 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone?
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 335.48 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 2586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).