4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione

C13H24N4S — CID 43645232

IUPAC4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCN(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C13H24N4S/c1-3-4-7-10-16(2)12-14-15-13(18)17(12)11-8-5-6-9-11/h11H,3-10H2,1-2H3,(H,15,18)
InChIKeyJDUQUZIAJBMPQG-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.68
Rot. Bonds6

About 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione

4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione (PubChem CID 43645232) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione
PubChem CID43645232
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione
SMILESCCCCCN(C)c1n[nH]c(=S)n1C1CCCC1
InChIInChI=1S/C13H24N4S/c1-3-4-7-10-16(2)12-14-15-13(18)17(12)11-8-5-6-9-11/h11H,3-10H2,1-2H3,(H,15,18)
InChIKeyJDUQUZIAJBMPQG-UHFFFAOYSA-N
XLogP3.68
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione (CID 43645232) is 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione is CCCCCN(C)c1n[nH]c(=S)n1C1CCCC1.
What is the InChIKey of 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JDUQUZIAJBMPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-3-4-7-10-16(2)12-14-15-13(18)17(12)11-8-5-6-9-11/h11H,3-10H2,1-2H3,(H,15,18).
What are the key properties of 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione?
4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 268.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-3-[methyl(pentyl)amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).