2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole

C11H18F5N3 — CID 87806130

IUPAC2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(F)(F)C(F)(F)F)C1C
InChIInChI=1S/C11H18F5N3/c1-3-4-5-6-7-19-9(2)18(8-17-19)11(15,16)10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyPCEBKRFQNMHPOY-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.63
Rot. Bonds6

About 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole

2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (PubChem CID 87806130) has the molecular formula C11H18F5N3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
PubChem CID87806130
Molecular FormulaC11H18F5N3
Molecular Weight287.28 g/mol
Exact Mass287.14
IUPAC Name2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(F)(F)C(F)(F)F)C1C
InChIInChI=1S/C11H18F5N3/c1-3-4-5-6-7-19-9(2)18(8-17-19)11(15,16)10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyPCEBKRFQNMHPOY-UHFFFAOYSA-N
XLogP3.63
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
3-fluoro-2-hexyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804422
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69386980
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole (CID 87806130) is 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is CCCCCCN1N=CN(C(F)(F)C(F)(F)F)C1C.
What is the InChIKey of 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
The InChIKey is PCEBKRFQNMHPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F5N3/c1-3-4-5-6-7-19-9(2)18(8-17-19)11(15,16)10(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole?
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole has a molecular weight of 287.28 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87806130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).