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

C9H15Cl4N3 — CID 69385369

IUPAC3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(Cl)(Cl)Cl)C1Cl
InChIInChI=1S/C9H15Cl4N3/c1-2-3-4-5-6-16-8(10)15(7-14-16)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyHOKJTDZPBUGFDU-UHFFFAOYSA-N
MW307.05 g/mol
LogP3.98
Rot. Bonds5

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

3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69385369) has the molecular formula C9H15Cl4N3 and a molecular weight of 307.05 g/mol. Its IUPAC name is 3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69385369
Molecular FormulaC9H15Cl4N3
Molecular Weight307.05 g/mol
Exact Mass305.00
IUPAC Name3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C(Cl)(Cl)Cl)C1Cl
InChIInChI=1S/C9H15Cl4N3/c1-2-3-4-5-6-16-8(10)15(7-14-16)9(11,12)13/h7-8H,2-6H2,1H3
InChIKeyHOKJTDZPBUGFDU-UHFFFAOYSA-N
XLogP3.98
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.05
LogP ≤ 53.98
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-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
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
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-chloro-2-methyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387324
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
2-hexyl-3-methyl-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87806130
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
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-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 69385369) is 3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole is CCCCCCN1N=CN(C(Cl)(Cl)Cl)C1Cl.
What is the InChIKey of 3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is HOKJTDZPBUGFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl4N3/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-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 307.05 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69385369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).