5-butyl-1-hexyl-4-(trifluoromethyl)triazole

C13H22F3N3 — CID 69385725

IUPAC5-butyl-1-hexyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1CCCC
InChIInChI=1S/C13H22F3N3/c1-3-5-7-8-10-19-11(9-6-4-2)12(17-18-19)13(14,15)16/h3-10H2,1-2H3
InChIKeyYKSLDFXRJTVMNM-UHFFFAOYSA-N
MW277.33 g/mol
LogP4.22
Rot. Bonds8

About 5-butyl-1-hexyl-4-(trifluoromethyl)triazole

5-butyl-1-hexyl-4-(trifluoromethyl)triazole (PubChem CID 69385725) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 5-butyl-1-hexyl-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name5-butyl-1-hexyl-4-(trifluoromethyl)triazole
PubChem CID69385725
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name5-butyl-1-hexyl-4-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(F)(F)F)c1CCCC
InChIInChI=1S/C13H22F3N3/c1-3-5-7-8-10-19-11(9-6-4-2)12(17-18-19)13(14,15)16/h3-10H2,1-2H3
InChIKeyYKSLDFXRJTVMNM-UHFFFAOYSA-N
XLogP4.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.22
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

4-Butyl-5-iodo-1-(2,2,3,3-tetrafluoropropyl)triazole
CID 11559639
4-Butyl-5-iodo-1-(2,2,2-trifluoroethyl)triazole
CID 12168621
15,15-Difluoro-7,8-diaza-2-azoniatricyclo[7.6.0.02,7]pentadeca-1,8-diene
CID 58070776
14,14-Difluoro-6,7-diaza-2-azoniatricyclo[6.6.0.02,6]tetradeca-1,7-diene
CID 58070784
16,16-Difluoro-8,9-diaza-2-azoniatricyclo[8.6.0.02,8]hexadeca-1,9-diene
CID 58070788
1-Ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
CID 69381537
1,4-Diethyl-5-(trifluoromethyl)triazole
CID 69381899
1-Hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
CID 69381948
4-Butyl-5-fluoro-1-hexyltriazole
CID 69382035
1-Butyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382054
4-Ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382183
4-Butyl-1-ethyl-5-(trifluoromethyl)triazole
CID 69382211

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-hexyl-4-(trifluoromethyl)triazole?
The IUPAC name of 5-butyl-1-hexyl-4-(trifluoromethyl)triazole (CID 69385725) is 5-butyl-1-hexyl-4-(trifluoromethyl)triazole.
What is the SMILES notation for 5-butyl-1-hexyl-4-(trifluoromethyl)triazole?
The canonical SMILES for 5-butyl-1-hexyl-4-(trifluoromethyl)triazole is CCCCCCn1nnc(C(F)(F)F)c1CCCC.
What is the InChIKey of 5-butyl-1-hexyl-4-(trifluoromethyl)triazole?
The InChIKey is YKSLDFXRJTVMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-3-5-7-8-10-19-11(9-6-4-2)12(17-18-19)13(14,15)16/h3-10H2,1-2H3.
What are the key properties of 5-butyl-1-hexyl-4-(trifluoromethyl)triazole?
5-butyl-1-hexyl-4-(trifluoromethyl)triazole has a molecular weight of 277.33 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-hexyl-4-(trifluoromethyl)triazole is sourced from PubChem (CID 69385725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).