3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole

C12H21N3S — CID 78885687

IUPAC3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole
SMILESCCCCCSc1nnc(C2CC2)n1CC
InChIInChI=1S/C12H21N3S/c1-3-5-6-9-16-12-14-13-11(10-7-8-10)15(12)4-2/h10H,3-9H2,1-2H3
InChIKeyCZKGPPGARWPTKW-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.46
Rot. Bonds7

About 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole

3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole (PubChem CID 78885687) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole
PubChem CID78885687
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole
SMILESCCCCCSc1nnc(C2CC2)n1CC
InChIInChI=1S/C12H21N3S/c1-3-5-6-9-16-12-14-13-11(10-7-8-10)15(12)4-2/h10H,3-9H2,1-2H3
InChIKeyCZKGPPGARWPTKW-UHFFFAOYSA-N
XLogP3.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole (CID 78885687) is 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole is CCCCCSc1nnc(C2CC2)n1CC.
What is the InChIKey of 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole?
The InChIKey is CZKGPPGARWPTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-5-6-9-16-12-14-13-11(10-7-8-10)15(12)4-2/h10H,3-9H2,1-2H3.
What are the key properties of 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole?
3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole has a molecular weight of 239.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-ethyl-5-pentylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 78885687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).