3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole

C8H9N3S2 — CID 9118339

IUPAC3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C8H9N3S2/c1-2-12-8-9-7(10-11-8)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,9,10,11)
InChIKeyXSTVHGSCVUUJCJ-UHFFFAOYSA-N
MW211.31 g/mol
LogP2.65
Rot. Bonds3

About 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole

3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 9118339) has the molecular formula C8H9N3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID9118339
Molecular FormulaC8H9N3S2
Molecular Weight211.31 g/mol
Exact Mass211.02
IUPAC Name3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C8H9N3S2/c1-2-12-8-9-7(10-11-8)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,9,10,11)
InChIKeyXSTVHGSCVUUJCJ-UHFFFAOYSA-N
XLogP2.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
1-piperidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4266104
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfinyl)-5-(2-thienyl)-
CID 3088001
4H-1,2,4-Triazole, 4-methyl-3-(methylsulfonyl)-5-(2-thienyl)-
CID 3088003
1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2113120
1-pyrrolidin-1-yl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 16294699
6-Methyl-3-(2-thienyl)-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2974247
3-(prop-2-enylthio)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 339578
{[5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2816985
1H-1,2,4-Triazole, 3-amino-5-(2-thenyl)-
CID 3052733
5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine
CID 10797134
6-methyl-3-(2-thienyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 848918

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (CID 9118339) is 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is CCSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is XSTVHGSCVUUJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-2-12-8-9-7(10-11-8)6-4-3-5-13-6/h3-5H,2H2,1H3,(H,9,10,11).
What are the key properties of 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 211.31 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 9118339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).