1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde

C11H16F3N3O — CID 82208094

IUPAC1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-2-3-4-5-6-7-17-10(11(12,13)14)9(8-18)15-16-17/h8H,2-7H2,1H3
InChIKeyXVDAMHRCBOGBPL-UHFFFAOYSA-N
MW263.26 g/mol
LogP3.08
Rot. Bonds7

About 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde

1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde (PubChem CID 82208094) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
PubChem CID82208094
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-2-3-4-5-6-7-17-10(11(12,13)14)9(8-18)15-16-17/h8H,2-7H2,1H3
InChIKeyXVDAMHRCBOGBPL-UHFFFAOYSA-N
XLogP3.08
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82205083
5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
[1-hexyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82206122
[1-heptyl-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 82208134
ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
1-butyl-4-ethyl-5-(trifluoromethyl)triazole
CID 69383139
1-(2-methylprop-2-enyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82210820
1-butyl-4-propan-2-yl-5-(trifluoromethyl)triazole
CID 69382054
5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde (CID 82208094) is 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde is CCCCCCCn1nnc(C=O)c1C(F)(F)F.
What is the InChIKey of 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
The InChIKey is XVDAMHRCBOGBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-2-3-4-5-6-7-17-10(11(12,13)14)9(8-18)15-16-17/h8H,2-7H2,1H3.
What are the key properties of 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde?
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde has a molecular weight of 263.26 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82208094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).