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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).