3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C13H13N3OS2 — CID 123991179

IUPAC3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(C2CC=CS2)n[nH]c1=S
InChIInChI=1S/C13H13N3OS2/c1-17-10-6-3-2-5-9(10)16-12(14-15-13(16)18)11-7-4-8-19-11/h2-6,8,11H,7H2,1H3,(H,15,18)
InChIKeyKQIPXBGLZGXXNY-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.63
Rot. Bonds3

About 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 123991179) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID123991179
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1-n1c(C2CC=CS2)n[nH]c1=S
InChIInChI=1S/C13H13N3OS2/c1-17-10-6-3-2-5-9(10)16-12(14-15-13(16)18)11-7-4-8-19-11/h2-6,8,11H,7H2,1H3,(H,15,18)
InChIKeyKQIPXBGLZGXXNY-UHFFFAOYSA-N
XLogP3.63
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione 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-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 123991179) is 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccccc1-n1c(C2CC=CS2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KQIPXBGLZGXXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-17-10-6-3-2-5-9(10)16-12(14-15-13(16)18)11-7-4-8-19-11/h2-6,8,11H,7H2,1H3,(H,15,18).
What are the key properties of 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 291.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrothiophen-2-yl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 123991179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).