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

C13H11N3O2S2 — CID 655549

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCn1c(SCC(=O)c2cccs2)nnc1-c1ccco1
InChIInChI=1S/C13H11N3O2S2/c1-16-12(10-4-2-6-18-10)14-15-13(16)20-8-9(17)11-5-3-7-19-11/h2-7H,8H2,1H3
InChIKeyHTKLFNUXQUJOKJ-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.11
Rot. Bonds5

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

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (PubChem CID 655549) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
PubChem CID655549
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
SMILESCn1c(SCC(=O)c2cccs2)nnc1-c1ccco1
InChIInChI=1S/C13H11N3O2S2/c1-16-12(10-4-2-6-18-10)14-15-13(16)20-8-9(17)11-5-3-7-19-11/h2-7H,8H2,1H3
InChIKeyHTKLFNUXQUJOKJ-UHFFFAOYSA-N
XLogP3.11
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone (CID 655549) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is Cn1c(SCC(=O)c2cccs2)nnc1-c1ccco1.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
The InChIKey is HTKLFNUXQUJOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-16-12(10-4-2-6-18-10)14-15-13(16)20-8-9(17)11-5-3-7-19-11/h2-7H,8H2,1H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone has a molecular weight of 305.38 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 655549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).