2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

C8H11Cl6N3 — CID 87804627

IUPAC2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl6N3/c1-2-3-4-17-6(16(14)5-15-17)7(9,10)8(11,12)13/h5-6H,2-4H2,1H3
InChIKeyJBZIICRLBJGBOB-UHFFFAOYSA-N
MW361.92 g/mol
LogP4.37
Rot. Bonds4

About 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole

2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (PubChem CID 87804627) has the molecular formula C8H11Cl6N3 and a molecular weight of 361.92 g/mol. Its IUPAC name is 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
PubChem CID87804627
Molecular FormulaC8H11Cl6N3
Molecular Weight361.92 g/mol
Exact Mass358.91
IUPAC Name2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl6N3/c1-2-3-4-17-6(16(14)5-15-17)7(9,10)8(11,12)13/h5-6H,2-4H2,1H3
InChIKeyJBZIICRLBJGBOB-UHFFFAOYSA-N
XLogP4.37
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.92
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 87804341
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
CID 87803233
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
2-butyl-3-tert-butyl-4-ethyl-3H-1,2,4-triazole
CID 69382996

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole (CID 87804627) is 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is CCCCN1N=CN(Cl)C1C(Cl)(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
The InChIKey is JBZIICRLBJGBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl6N3/c1-2-3-4-17-6(16(14)5-15-17)7(9,10)8(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole?
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole has a molecular weight of 361.92 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).