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

C10H14F3N3S — CID 115520799

IUPAC3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H14F3N3S/c11-10(12,13)5-1-2-6-16-8(7-3-4-7)14-15-9(16)17/h7H,1-6H2,(H,15,17)
InChIKeyBCSXUMDQIXTBNB-UHFFFAOYSA-N
MW265.30 g/mol
LogP3.55
Rot. Bonds5

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

3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115520799) has the molecular formula C10H14F3N3S and a molecular weight of 265.30 g/mol. Its IUPAC name is 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
PubChem CID115520799
Molecular FormulaC10H14F3N3S
Molecular Weight265.30 g/mol
Exact Mass265.09
IUPAC Name3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCCCn1c(C2CC2)n[nH]c1=S
InChIInChI=1S/C10H14F3N3S/c11-10(12,13)5-1-2-6-16-8(7-3-4-7)14-15-9(16)17/h7H,1-6H2,(H,15,17)
InChIKeyBCSXUMDQIXTBNB-UHFFFAOYSA-N
XLogP3.55
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclopropyl-4-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
CID 63227090
3-cyclobutyl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole-5-thione
CID 165469191
3-cyclopropyl-4-(7-methyloctyl)-1H-1,2,4-triazole-5-thione
CID 107816813
4-(2-aminoethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione;hydrochloride
CID 54594434
4-butyl-3-cyclobutyl-1H-1,2,4-triazole-5-thione
CID 165463710
4-(2-cyclohexylethyl)-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 54932854
3-(4-tert-butylcyclohexyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389781
3-cyclopentyl-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389911
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2,2-difluoro-2-(1-hydroxycyclobutyl)acetamide
CID 99715933
3-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)-2,2-dimethylpropanamide
CID 106276392
N-[2-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 102557871
3-(4-tert-butylcyclohexyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391119

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione (CID 115520799) is 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)CCCCn1c(C2CC2)n[nH]c1=S.
What is the InChIKey of 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is BCSXUMDQIXTBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3S/c11-10(12,13)5-1-2-6-16-8(7-3-4-7)14-15-9(16)17/h7H,1-6H2,(H,15,17).
What are the key properties of 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 265.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115520799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).