3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole

C9H15BrCl3N3 — CID 69386199

IUPAC3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(Cl)(Cl)Cl)C1Br
InChIInChI=1S/C9H15BrCl3N3/c1-2-3-4-5-6-16-8(10)15(7-14-16)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyOOKMOISQZNXQCR-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.13
Rot. Bonds5

About 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole

3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69386199) has the molecular formula C9H15BrCl3N3 and a molecular weight of 351.50 g/mol. Its IUPAC name is 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69386199
Molecular FormulaC9H15BrCl3N3
Molecular Weight351.50 g/mol
Exact Mass348.95
IUPAC Name3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(Cl)(Cl)Cl)C1Br
InChIInChI=1S/C9H15BrCl3N3/c1-2-3-4-5-6-16-8(10)15(7-14-16)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyOOKMOISQZNXQCR-UHFFFAOYSA-N
XLogP4.13
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 69383253
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 69386199) is 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole is CCCCCCN1N=CN(C(Cl)(Cl)Cl)C1Br.
What is the InChIKey of 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is OOKMOISQZNXQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrCl3N3/c1-2-3-4-5-6-16-8(10)15(7-14-16)9(11,12)13/h7-8H,2-6H2,1H3.
What are the key properties of 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 351.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69386199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).