1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole

C13H22F3N3 — CID 69381948

IUPAC1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(CC(C)C)c1C(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-4-5-6-7-8-19-12(13(14,15)16)11(17-18-19)9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyPCLOHIGAUGEFMI-UHFFFAOYSA-N
MW277.33 g/mol
LogP4.08
Rot. Bonds7

About 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole

1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole (PubChem CID 69381948) has the molecular formula C13H22F3N3 and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
PubChem CID69381948
Molecular FormulaC13H22F3N3
Molecular Weight277.33 g/mol
Exact Mass277.18
IUPAC Name1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(CC(C)C)c1C(F)(F)F
InChIInChI=1S/C13H22F3N3/c1-4-5-6-7-8-19-12(13(14,15)16)11(17-18-19)9-10(2)3/h10H,4-9H2,1-3H3
InChIKeyPCLOHIGAUGEFMI-UHFFFAOYSA-N
XLogP4.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 54.08
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

1-Ethyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole
CID 69381537
1-Ethyl-4-fluoro-5-(2-methylpropyl)triazole
CID 69381558
1,4-Diethyl-5-(trifluoromethyl)triazole
CID 69381899
5-Fluoro-4-(2-methylpropyl)-1-propyltriazole
CID 69381953
4-Butyl-5-fluoro-1-hexyltriazole
CID 69382035
1-Butyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382054
5-Fluoro-1-hexyl-4-propan-2-yltriazole
CID 69382085
4-Fluoro-5-(2-methylpropyl)-1-propan-2-yltriazole
CID 69382176
4-Ethyl-1-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382183
4-Butyl-1-ethyl-5-(trifluoromethyl)triazole
CID 69382211
5-Butyl-1-ethyl-4-(trifluoromethyl)triazole
CID 69382246
1-Hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382278

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
The IUPAC name of 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole (CID 69381948) is 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole is CCCCCCn1nnc(CC(C)C)c1C(F)(F)F.
What is the InChIKey of 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
The InChIKey is PCLOHIGAUGEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3/c1-4-5-6-7-8-19-12(13(14,15)16)11(17-18-19)9-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole?
1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole has a molecular weight of 277.33 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(2-methylpropyl)-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69381948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).