1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole

C12H20F3N3 — CID 69382278

IUPAC1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(C)C)c1C(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-4-5-6-7-8-18-11(12(13,14)15)10(9(2)3)16-17-18/h9H,4-8H2,1-3H3
InChIKeyPHRHVFSGSSSAKJ-UHFFFAOYSA-N
MW263.31 g/mol
LogP4.00
Rot. Bonds6

About 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole

1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole (PubChem CID 69382278) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole
PubChem CID69382278
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole
SMILESCCCCCCn1nnc(C(C)C)c1C(F)(F)F
InChIInChI=1S/C12H20F3N3/c1-4-5-6-7-8-18-11(12(13,14)15)10(9(2)3)16-17-18/h9H,4-8H2,1-3H3
InChIKeyPHRHVFSGSSSAKJ-UHFFFAOYSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole?
The IUPAC name of 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole (CID 69382278) is 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole.
What is the SMILES notation for 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole?
The canonical SMILES for 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole is CCCCCCn1nnc(C(C)C)c1C(F)(F)F.
What is the InChIKey of 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole?
The InChIKey is PHRHVFSGSSSAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-4-5-6-7-8-18-11(12(13,14)15)10(9(2)3)16-17-18/h9H,4-8H2,1-3H3.
What are the key properties of 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole?
1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole has a molecular weight of 263.31 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-propan-2-yl-5-(trifluoromethyl)triazole is sourced from PubChem (CID 69382278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).