3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole

C9H16Cl3N3 — CID 69387721

IUPAC3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCC1N(CC)N=CN1C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3N3/c1-3-5-6-8-14(9(10,11)12)7-13-15(8)4-2/h7-8H,3-6H2,1-2H3
InChIKeyVYCQDWVWVILJLE-UHFFFAOYSA-N
MW272.61 g/mol
LogP3.41
Rot. Bonds4

About 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole

3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69387721) has the molecular formula C9H16Cl3N3 and a molecular weight of 272.61 g/mol. Its IUPAC name is 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69387721
Molecular FormulaC9H16Cl3N3
Molecular Weight272.61 g/mol
Exact Mass271.04
IUPAC Name3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCCC1N(CC)N=CN1C(Cl)(Cl)Cl
InChIInChI=1S/C9H16Cl3N3/c1-3-5-6-8-14(9(10,11)12)7-13-15(8)4-2/h7-8H,3-6H2,1-2H3
InChIKeyVYCQDWVWVILJLE-UHFFFAOYSA-N
XLogP3.41
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.61
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-(1,1,2,2,2-pentachloroethyl)-3-propyl-3H-1,2,4-triazole
CID 69384514
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69382257
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 69387721) is 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole is CCCCC1N(CC)N=CN1C(Cl)(Cl)Cl.
What is the InChIKey of 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is VYCQDWVWVILJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl3N3/c1-3-5-6-8-14(9(10,11)12)7-13-15(8)4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 272.61 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69387721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).