1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid

C11H16F3N3O2 — CID 82207986

IUPAC1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-2-3-4-5-6-7-17-9(11(12,13)14)8(10(18)19)15-16-17/h2-7H2,1H3,(H,18,19)
InChIKeyFBLRHYFYBKTZTH-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.97
Rot. Bonds7

About 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid

1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 82207986) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID82207986
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCCCCCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-2-3-4-5-6-7-17-9(11(12,13)14)8(10(18)19)15-16-17/h2-7H2,1H3,(H,18,19)
InChIKeyFBLRHYFYBKTZTH-UHFFFAOYSA-N
XLogP2.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 82207986) is 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid is CCCCCCCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is FBLRHYFYBKTZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-2-3-4-5-6-7-17-9(11(12,13)14)8(10(18)19)15-16-17/h2-7H2,1H3,(H,18,19).
What are the key properties of 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82207986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).