4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione

C10H17N3S — CID 165463710

IUPAC4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C2CCC2)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-2-3-7-13-9(8-5-4-6-8)11-12-10(13)14/h8H,2-7H2,1H3,(H,12,14)
InChIKeyFTGNEUPRQWLMRL-UHFFFAOYSA-N
MW211.33 g/mol
LogP3.01
Rot. Bonds4

About 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione

4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione (PubChem CID 165463710) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
PubChem CID165463710
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
SMILESCCCCn1c(C2CCC2)n[nH]c1=S
InChIInChI=1S/C10H17N3S/c1-2-3-7-13-9(8-5-4-6-8)11-12-10(13)14/h8H,2-7H2,1H3,(H,12,14)
InChIKeyFTGNEUPRQWLMRL-UHFFFAOYSA-N
XLogP3.01
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
3-cyclopentyl-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391255
3-(oxan-3-yl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389937
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816813
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
4-[2-[cyclopentyl(methyl)amino]ethyl]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 63318050
3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 165469191
3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
CID 115520799
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
3-cyclopropyl-4-[(4-methylcyclohexyl)methyl]-1H-1,2,4-triazole-5-thione
CID 63244039

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione (CID 165463710) is 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione is CCCCn1c(C2CCC2)n[nH]c1=S.
What is the InChIKey of 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione?
The InChIKey is FTGNEUPRQWLMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-3-7-13-9(8-5-4-6-8)11-12-10(13)14/h8H,2-7H2,1H3,(H,12,14).
What are the key properties of 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione?
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione has a molecular weight of 211.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 165463710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).