3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole

C7H9ClF3N3 — CID 115522354

IUPAC3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESFC(F)(F)CCCCn1cnnc1Cl
InChIInChI=1S/C7H9ClF3N3/c8-6-13-12-5-14(6)4-2-1-3-7(9,10)11/h5H,1-4H2
InChIKeyKXHDPSKNIPHQBN-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.66
Rot. Bonds4

About 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole

3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (PubChem CID 115522354) has the molecular formula C7H9ClF3N3 and a molecular weight of 227.62 g/mol. Its IUPAC name is 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
PubChem CID115522354
Molecular FormulaC7H9ClF3N3
Molecular Weight227.62 g/mol
Exact Mass227.04
IUPAC Name3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole
SMILESFC(F)(F)CCCCn1cnnc1Cl
InChIInChI=1S/C7H9ClF3N3/c8-6-13-12-5-14(6)4-2-1-3-7(9,10)11/h5H,1-4H2
InChIKeyKXHDPSKNIPHQBN-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Triazbutil
CID 27760
4-Butyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600025
4-Decyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600041
4-Methyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600042
1-Propyl-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600045
4-Methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,2,4-triazol-4-ium
CID 156600054
4-Butyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600059
4-Heptyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600063
4-Methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
CID 156600070
4-Heptyl-1-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-1,2,4-triazol-4-ium
CID 156600071
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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole (CID 115522354) is 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is FC(F)(F)CCCCn1cnnc1Cl.
What is the InChIKey of 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
The InChIKey is KXHDPSKNIPHQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3N3/c8-6-13-12-5-14(6)4-2-1-3-7(9,10)11/h5H,1-4H2.
What are the key properties of 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole?
3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole has a molecular weight of 227.62 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5,5,5-trifluoropentyl)-1,2,4-triazole is sourced from PubChem (CID 115522354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).