4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

C15H17N3S — CID 4774763

IUPAC4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C2CC2c2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C15H17N3S/c1-9-2-4-10(5-3-9)12-8-13(12)14-16-17-15(19)18(14)11-6-7-11/h2-5,11-13H,6-8H2,1H3,(H,17,19)
InChIKeyBDGOPDFGPRSPQM-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.86
Rot. Bonds3

About 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (PubChem CID 4774763) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
PubChem CID4774763
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C2CC2c2n[nH]c(=S)n2C2CC2)cc1
InChIInChI=1S/C15H17N3S/c1-9-2-4-10(5-3-9)12-8-13(12)14-16-17-15(19)18(14)11-6-7-11/h2-5,11-13H,6-8H2,1H3,(H,17,19)
InChIKeyBDGOPDFGPRSPQM-UHFFFAOYSA-N
XLogP3.86
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.86
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 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione (CID 4774763) is 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(C2CC2c2n[nH]c(=S)n2C2CC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is BDGOPDFGPRSPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-9-2-4-10(5-3-9)12-8-13(12)14-16-17-15(19)18(14)11-6-7-11/h2-5,11-13H,6-8H2,1H3,(H,17,19).
What are the key properties of 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 271.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(4-methylphenyl)cyclopropyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4774763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).