3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C15H13N3S2 — CID 78915366

IUPAC3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3c(s2)CCC3)n1-c1ccccc1
InChIInChI=1S/C15H13N3S2/c19-15-17-16-14(18(15)11-6-2-1-3-7-11)13-9-10-5-4-8-12(10)20-13/h1-3,6-7,9H,4-5,8H2,(H,17,19)
InChIKeyRQWKOLHRJUQWPZ-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.15
Rot. Bonds2

About 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 78915366) has the molecular formula C15H13N3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID78915366
Molecular FormulaC15H13N3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3c(s2)CCC3)n1-c1ccccc1
InChIInChI=1S/C15H13N3S2/c19-15-17-16-14(18(15)11-6-2-1-3-7-11)13-9-10-5-4-8-12(10)20-13/h1-3,6-7,9H,4-5,8H2,(H,17,19)
InChIKeyRQWKOLHRJUQWPZ-UHFFFAOYSA-N
XLogP4.15
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 78915366) is 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc3c(s2)CCC3)n1-c1ccccc1.
What is the InChIKey of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RQWKOLHRJUQWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S2/c19-15-17-16-14(18(15)11-6-2-1-3-7-11)13-9-10-5-4-8-12(10)20-13/h1-3,6-7,9H,4-5,8H2,(H,17,19).
What are the key properties of 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 299.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 78915366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).