3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole

C9H7N3S2 — CID 2743058

IUPAC3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C9H7N3S2/c1-2-5-14-9-10-8(11-12-9)7-4-3-6-13-7/h1,3-4,6H,5H2,(H,10,11,12)
InChIKeyOXGZPMMGRDKIJY-UHFFFAOYSA-N
MW221.31 g/mol
LogP2.26
Rot. Bonds3

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

3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 2743058) has the molecular formula C9H7N3S2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID2743058
Molecular FormulaC9H7N3S2
Molecular Weight221.31 g/mol
Exact Mass221.01
IUPAC Name3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2cccs2)n1
InChIInChI=1S/C9H7N3S2/c1-2-5-14-9-10-8(11-12-9)7-4-3-6-13-7/h1,3-4,6H,5H2,(H,10,11,12)
InChIKeyOXGZPMMGRDKIJY-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4H-1,2,4-Triazole, 4-methyl-3-(methylthio)-5-(2-thienyl)-
CID 611089
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
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
3,5-di(2-thienyl)-4H-1,2,4-triazol-4-amine
CID 3822215
3-methylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 339579
[3-(thiophen-2-yl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 50988713
N-carbamoyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2099545
N-tert-butyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2649575
N,N-diethyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4788685
5-ethylsulfanyl-3-(2-thienyl)-1H-1,2,4-triazole
CID 9118339

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole (CID 2743058) is 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is C#CCSc1n[nH]c(-c2cccs2)n1.
What is the InChIKey of 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is OXGZPMMGRDKIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S2/c1-2-5-14-9-10-8(11-12-9)7-4-3-6-13-7/h1,3-4,6H,5H2,(H,10,11,12).
What are the key properties of 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole?
3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 221.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 2743058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).