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

C8H10F3N3S — CID 115390486

IUPAC4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)4-3-6-12-13-7(15)14(6)5-1-2-5/h5H,1-4H2,(H,13,15)
InChIKeyOMRLNHDCDIZJHK-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.77
Rot. Bonds3

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

4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 115390486) has the molecular formula C8H10F3N3S and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
PubChem CID115390486
Molecular FormulaC8H10F3N3S
Molecular Weight237.25 g/mol
Exact Mass237.05
IUPAC Name4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione
SMILESFC(F)(F)CCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C8H10F3N3S/c9-8(10,11)4-3-6-12-13-7(15)14(6)5-1-2-5/h5H,1-4H2,(H,13,15)
InChIKeyOMRLNHDCDIZJHK-UHFFFAOYSA-N
XLogP2.77
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.77
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

N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-4,4,4-trifluorobutanamide
CID 99812071
4-cyclopropyl-3-(hydroxymethyl)-1H-1,2,4-triazole-5-thione
CID 10397235
3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propanoic acid
CID 83886046
4-cyclopropyl-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 113300185
3-(chloromethyl)-4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115397746
[4-cyclopropyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazol-3-yl]methanamine
CID 112593153
4-cyclopropyl-3-(2-methoxy-2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 103020857
4-cyclopropyl-3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 115390275
4-cyclopropyl-3-(propoxymethyl)-1H-1,2,4-triazole-5-thione
CID 107939421
4-cyclopentyl-3-(methoxymethyl)-1H-1,2,4-triazole-5-thione
CID 27261286
(2R)-N-[2-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2-methoxypropanamide
CID 95179177
4-cyclohexyl-3-(methylaminomethyl)-1H-1,2,4-triazole-5-thione
CID 83892612

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione (CID 115390486) is 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is FC(F)(F)CCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is OMRLNHDCDIZJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3S/c9-8(10,11)4-3-6-12-13-7(15)14(6)5-1-2-5/h5H,1-4H2,(H,13,15).
What are the key properties of 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 237.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).