3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione

C11H19N3S — CID 61472295

IUPAC3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C(C)C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C11H19N3S/c1-4-9(7(2)3)14-10(8-5-6-8)12-13-11(14)15/h7-9H,4-6H2,1-3H3,(H,13,15)
InChIKeyUIGIMXFEUXYSMZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.43
Rot. Bonds4

About 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 61472295) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID61472295
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCC(C(C)C)n1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C11H19N3S/c1-4-9(7(2)3)14-10(8-5-6-8)12-13-11(14)15/h7-9H,4-6H2,1-3H3,(H,13,15)
InChIKeyUIGIMXFEUXYSMZ-UHFFFAOYSA-N
XLogP3.43
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione (CID 61472295) is 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione is CCC(C(C)C)n1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UIGIMXFEUXYSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-4-9(7(2)3)14-10(8-5-6-8)12-13-11(14)15/h7-9H,4-6H2,1-3H3,(H,13,15).
What are the key properties of 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(2-methylpentan-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61472295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).