4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

C11H12N4S — CID 62416359

IUPAC4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1C1CCC1
InChIInChI=1S/C11H12N4S/c16-11-14-13-10(8-3-2-6-12-7-8)15(11)9-4-1-5-9/h2-3,6-7,9H,1,4-5H2,(H,14,16)
InChIKeyMSDHBUIAQXLDLZ-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.73
Rot. Bonds2

About 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione

4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62416359) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID62416359
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1C1CCC1
InChIInChI=1S/C11H12N4S/c16-11-14-13-10(8-3-2-6-12-7-8)15(11)9-4-1-5-9/h2-3,6-7,9H,1,4-5H2,(H,14,16)
InChIKeyMSDHBUIAQXLDLZ-UHFFFAOYSA-N
XLogP2.73
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.73
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 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 62416359) is 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1C1CCC1.
What is the InChIKey of 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is MSDHBUIAQXLDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c16-11-14-13-10(8-3-2-6-12-7-8)15(11)9-4-1-5-9/h2-3,6-7,9H,1,4-5H2,(H,14,16).
What are the key properties of 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 232.31 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62416359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).