4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione

C12H19N3S — CID 165469560

IUPAC4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1C1CCCC1)C1CC1
InChIInChI=1S/C12H19N3S/c1-8(9-6-7-9)11-13-14-12(16)15(11)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H,14,16)
InChIKeyPDZUCILASXPIAD-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.57
Rot. Bonds3

About 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 165469560) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID165469560
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione
SMILESCC(c1n[nH]c(=S)n1C1CCCC1)C1CC1
InChIInChI=1S/C12H19N3S/c1-8(9-6-7-9)11-13-14-12(16)15(11)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H,14,16)
InChIKeyPDZUCILASXPIAD-UHFFFAOYSA-N
XLogP3.57
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.57
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-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione (CID 165469560) is 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione is CC(c1n[nH]c(=S)n1C1CCCC1)C1CC1.
What is the InChIKey of 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PDZUCILASXPIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-8(9-6-7-9)11-13-14-12(16)15(11)10-4-2-3-5-10/h8-10H,2-7H2,1H3,(H,14,16).
What are the key properties of 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-(1-cyclopropylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165469560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).