3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole

C6H7ClF3N3 — CID 115522347

IUPAC3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
SMILESFC(F)(F)CCCn1cnnc1Cl
InChIInChI=1S/C6H7ClF3N3/c7-5-12-11-4-13(5)3-1-2-6(8,9)10/h4H,1-3H2
InChIKeyLIOKVEGEKRUUQO-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.27
Rot. Bonds3

About 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole

3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole (PubChem CID 115522347) has the molecular formula C6H7ClF3N3 and a molecular weight of 213.59 g/mol. Its IUPAC name is 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
PubChem CID115522347
Molecular FormulaC6H7ClF3N3
Molecular Weight213.59 g/mol
Exact Mass213.03
IUPAC Name3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
SMILESFC(F)(F)CCCn1cnnc1Cl
InChIInChI=1S/C6H7ClF3N3/c7-5-12-11-4-13(5)3-1-2-6(8,9)10/h4H,1-3H2
InChIKeyLIOKVEGEKRUUQO-UHFFFAOYSA-N
XLogP2.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triazbutil
CID 27760
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
4-(2'-Fluoroethyl)-4h-1,2,4-triazole
CID 129731804
1-(3,3,3-Trifluoropropyl)-1,2,4-triazole
CID 64565759
1-(3,3-Difluoropropyl)-1H-1,2,4-triazole
CID 84649149
1-(3,3,4,4,4-Pentafluorobutyl)-1,2,4-triazole
CID 89415696
3-Bromo-1-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 126642531
4-(1,1,1-Trifluoropropan-2-yl)-1,2,4-triazole
CID 141404734
4-(2,2,2-Trifluoroethyl)-1,2,4-triazole
CID 149791045

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole (CID 115522347) is 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole is FC(F)(F)CCCn1cnnc1Cl.
What is the InChIKey of 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
The InChIKey is LIOKVEGEKRUUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClF3N3/c7-5-12-11-4-13(5)3-1-2-6(8,9)10/h4H,1-3H2.
What are the key properties of 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole?
3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole has a molecular weight of 213.59 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4,4,4-trifluorobutyl)-1,2,4-triazole is sourced from PubChem (CID 115522347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).