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

C8H11Cl3F3N3 — CID 87804893

IUPAC2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(Cl)(Cl)Cl)C1C(F)(F)F
InChIInChI=1S/C8H11Cl3F3N3/c1-2-3-4-17-6(7(12,13)14)16(5-15-17)8(9,10)11/h5-6H,2-4H2,1H3
InChIKeyMAAXRTSEHBGZCA-UHFFFAOYSA-N
MW312.55 g/mol
LogP3.56
Rot. Bonds3

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

2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 87804893) has the molecular formula C8H11Cl3F3N3 and a molecular weight of 312.55 g/mol. Its IUPAC name is 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID87804893
Molecular FormulaC8H11Cl3F3N3
Molecular Weight312.55 g/mol
Exact Mass311.00
IUPAC Name2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(Cl)(Cl)Cl)C1C(F)(F)F
InChIInChI=1S/C8H11Cl3F3N3/c1-2-3-4-17-6(7(12,13)14)16(5-15-17)8(9,10)11/h5-6H,2-4H2,1H3
InChIKeyMAAXRTSEHBGZCA-UHFFFAOYSA-N
XLogP3.56
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 53.56
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

3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
2-butyl-4-fluoro-3-(trichloromethyl)-3H-1,2,4-triazole
CID 87804789
4-butyl-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69383819
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
2-hexyl-4-nitro-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 69386980
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole (CID 87804893) is 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole is CCCCN1N=CN(C(Cl)(Cl)Cl)C1C(F)(F)F.
What is the InChIKey of 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is MAAXRTSEHBGZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3F3N3/c1-2-3-4-17-6(7(12,13)14)16(5-15-17)8(9,10)11/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole?
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 312.55 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).