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

C8H11Cl3F3N3 — CID 87804065

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

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

2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 87804065) has the molecular formula C8H11Cl3F3N3 and a molecular weight of 312.55 g/mol. Its IUPAC name is 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID87804065
Molecular FormulaC8H11Cl3F3N3
Molecular Weight312.55 g/mol
Exact Mass311.00
IUPAC Name2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(C(F)(F)F)C1C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3F3N3/c1-2-3-4-17-6(7(9,10)11)16(5-15-17)8(12,13)14/h5-6H,2-4H2,1H3
InChIKeyYMGXZMGNFIBIFH-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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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole (CID 87804065) is 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole is CCCCN1N=CN(C(F)(F)F)C1C(Cl)(Cl)Cl.
What is the InChIKey of 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is YMGXZMGNFIBIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3F3N3/c1-2-3-4-17-6(7(9,10)11)16(5-15-17)8(12,13)14/h5-6H,2-4H2,1H3.
What are the key properties of 2-butyl-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole?
2-butyl-3-(trichloromethyl)-4-(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-3-(trichloromethyl)-4-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).