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

C11H16Cl3N3O — CID 98824396

IUPAC1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3N3O/c1-2-3-4-5-6-7-17-10(11(12,13)14)9(8-18)15-16-17/h8H,2-7H2,1H3
InChIKeySKKAZWABILDMSA-UHFFFAOYSA-N
MW312.63 g/mol
LogP3.89
Rot. Bonds7

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

1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde (PubChem CID 98824396) has the molecular formula C11H16Cl3N3O and a molecular weight of 312.63 g/mol. Its IUPAC name is 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
PubChem CID98824396
Molecular FormulaC11H16Cl3N3O
Molecular Weight312.63 g/mol
Exact Mass311.04
IUPAC Name1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
SMILESCCCCCCCn1nnc(C=O)c1C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3N3O/c1-2-3-4-5-6-7-17-10(11(12,13)14)9(8-18)15-16-17/h8H,2-7H2,1H3
InChIKeySKKAZWABILDMSA-UHFFFAOYSA-N
XLogP3.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 53.89
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'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-1-heptyltriazole-4-carbaldehyde
CID 82208009
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094
1-heptyl-5-propan-2-yltriazole-4-carbaldehyde
CID 82208006
1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
CID 98824395
5-(2-chlorophenyl)-1-heptyltriazole-4-carbaldehyde
CID 98824375
1-propyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82205083
5-cyclopropyl-1-pentyltriazole-4-carbaldehyde
CID 82205654
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074
5-(2-cyclohexylethyl)-1-heptyltriazole-4-carbaldehyde
CID 82208091
5-tert-butyl-1-hexyl-4-methyltriazole
CID 69388356
1-hexyl-5-(2-methylphenyl)triazole-4-carbaldehyde
CID 82205983
[1-butyl-5-(trichloromethyl)triazol-4-yl]methanol
CID 82205459

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde (CID 98824396) is 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde is CCCCCCCn1nnc(C=O)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde?
The InChIKey is SKKAZWABILDMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl3N3O/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-(trichloromethyl)triazole-4-carbaldehyde?
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde has a molecular weight of 312.63 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 98824396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).