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

C13H21N3S — CID 54932854

IUPAC4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1CCC1CCCCC1
InChIInChI=1S/C13H21N3S/c17-13-15-14-12(11-6-7-11)16(13)9-8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,17)
InChIKeyISGVNOKUNASDPX-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.79
Rot. Bonds4

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

4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 54932854) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID54932854
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1CCC1CCCCC1
InChIInChI=1S/C13H21N3S/c17-13-15-14-12(11-6-7-11)16(13)9-8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,17)
InChIKeyISGVNOKUNASDPX-UHFFFAOYSA-N
XLogP3.79
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.79
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-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 54932854) is 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1CCC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ISGVNOKUNASDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c17-13-15-14-12(11-6-7-11)16(13)9-8-10-4-2-1-3-5-10/h10-11H,1-9H2,(H,15,17).
What are the key properties of 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 251.40 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54932854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).