1-[2-(trifluoromethyl)butyl]-1,2,4-triazole

C7H10F3N3 — CID 156563998

IUPAC1-[2-(trifluoromethyl)butyl]-1,2,4-triazole
SMILESCCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C7H10F3N3/c1-2-6(7(8,9)10)3-13-5-11-4-12-13/h4-6H,2-3H2,1H3
InChIKeyFLEFHQPQOVIJCJ-UHFFFAOYSA-N
MW193.17 g/mol
LogP1.87
Rot. Bonds3

About 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole

1-[2-(trifluoromethyl)butyl]-1,2,4-triazole (PubChem CID 156563998) has the molecular formula C7H10F3N3 and a molecular weight of 193.17 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)butyl]-1,2,4-triazole
PubChem CID156563998
Molecular FormulaC7H10F3N3
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Name1-[2-(trifluoromethyl)butyl]-1,2,4-triazole
SMILESCCC(Cn1cncn1)C(F)(F)F
InChIInChI=1S/C7H10F3N3/c1-2-6(7(8,9)10)3-13-5-11-4-12-13/h4-6H,2-3H2,1H3
InChIKeyFLEFHQPQOVIJCJ-UHFFFAOYSA-N
XLogP1.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-pentyl-1H-1,2,4-triazole
CID 14267422
1-Butyl-1,2,4-triazole
CID 22460
5-bromo-1-(2-methylpropyl)-1H-1,2,4-triazole
CID 83638264
4-Methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600070
1-Propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600083
4-Butyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600088
1-Methyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium iodide
CID 11141311
1-Propyl-1H-1,2,4-triazole
CID 13568501
1-(2,2-difluoroethyl)-1H-[1,2,4]triazole
CID 18406943
1-(3-Fluoropropyl)-1,2,4-triazole
CID 22165690
1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 22473210
1-(1,1,2,3,3,3-Hexafluoropropyl)-1,2,4-triazole
CID 24880356

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole (CID 156563998) is 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole is CCC(Cn1cncn1)C(F)(F)F.
What is the InChIKey of 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole?
The InChIKey is FLEFHQPQOVIJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3/c1-2-6(7(8,9)10)3-13-5-11-4-12-13/h4-6H,2-3H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole?
1-[2-(trifluoromethyl)butyl]-1,2,4-triazole has a molecular weight of 193.17 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)butyl]-1,2,4-triazole is sourced from PubChem (CID 156563998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).