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

C11H19N3S — CID 63002460

IUPAC3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C11H19N3S/c1-8(2)4-3-7-14-10(9-5-6-9)12-13-11(14)15/h8-9H,3-7H2,1-2H3,(H,13,15)
InChIKeyAYHRSCBHBLGCJZ-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.25
Rot. Bonds5

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

3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 63002460) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione
PubChem CID63002460
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)CCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C11H19N3S/c1-8(2)4-3-7-14-10(9-5-6-9)12-13-11(14)15/h8-9H,3-7H2,1-2H3,(H,13,15)
InChIKeyAYHRSCBHBLGCJZ-UHFFFAOYSA-N
XLogP3.25
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.25
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-(4-methylpentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione (CID 63002460) is 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione is CC(C)CCCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AYHRSCBHBLGCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-8(2)4-3-7-14-10(9-5-6-9)12-13-11(14)15/h8-9H,3-7H2,1-2H3,(H,13,15).
What are the key properties of 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 225.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(4-methylpentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63002460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).