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

C11H15Cl3N4 — CID 98824395

IUPAC1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N4/c1-2-3-4-5-6-7-18-10(11(12,13)14)9(8-15)16-17-18/h2-7H2,1H3
InChIKeyJYEBKOYBZJONJB-UHFFFAOYSA-N
MW309.63 g/mol
LogP3.95
Rot. Bonds6

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

1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile (PubChem CID 98824395) has the molecular formula C11H15Cl3N4 and a molecular weight of 309.63 g/mol. Its IUPAC name is 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
PubChem CID98824395
Molecular FormulaC11H15Cl3N4
Molecular Weight309.63 g/mol
Exact Mass308.04
IUPAC Name1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile
SMILESCCCCCCCn1nnc(C#N)c1C(Cl)(Cl)Cl
InChIInChI=1S/C11H15Cl3N4/c1-2-3-4-5-6-7-18-10(11(12,13)14)9(8-15)16-17-18/h2-7H2,1H3
InChIKeyJYEBKOYBZJONJB-UHFFFAOYSA-N
XLogP3.95
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.63
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-tert-butyltriazole-4-carbonitrile
CID 69383379
1-heptyl-5-methyltriazole-4-carbonitrile
CID 82207993
5-bromo-1-hexyltriazole-4-carbonitrile
CID 69381563
1-heptyl-5-(trichloromethyl)triazole-4-carbaldehyde
CID 98824396
1-hexyl-5-(2-methylpropyl)triazole-4-carbonitrile
CID 69388344
5-tert-butyl-1-propyltriazole-4-carbonitrile
CID 69382836
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-(4-chlorophenyl)-1-hexyltriazole-4-carbonitrile
CID 82206039
1-butyl-5-ethyltriazole-4-carbonitrile
CID 69385908
1-heptyl-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82208040
1-hexyl-5-phenyltriazole-4-carbonitrile
CID 82205979
4,5-ditert-butyl-1-hexyltriazole
CID 69387197

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile?
The IUPAC name of 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile (CID 98824395) is 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile.
What is the SMILES notation for 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile?
The canonical SMILES for 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile is CCCCCCCn1nnc(C#N)c1C(Cl)(Cl)Cl.
What is the InChIKey of 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile?
The InChIKey is JYEBKOYBZJONJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3N4/c1-2-3-4-5-6-7-18-10(11(12,13)14)9(8-15)16-17-18/h2-7H2,1H3.
What are the key properties of 1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile?
1-heptyl-5-(trichloromethyl)triazole-4-carbonitrile has a molecular weight of 309.63 g/mol, XLogP of 3.95, 6 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-carbonitrile is sourced from PubChem (CID 98824395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).