3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole

C8H9Cl3F3N3 — CID 150492734

IUPAC3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(C(Cl)(Cl)Cl)n1C(F)(F)F
InChIInChI=1S/C8H9Cl3F3N3/c1-2-3-4-5-15-16-6(7(9,10)11)17(5)8(12,13)14/h2-4H2,1H3
InChIKeyHWDCKFVFAOCGEV-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.92
Rot. Bonds3

About 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole

3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole (PubChem CID 150492734) has the molecular formula C8H9Cl3F3N3 and a molecular weight of 310.53 g/mol. Its IUPAC name is 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole
PubChem CID150492734
Molecular FormulaC8H9Cl3F3N3
Molecular Weight310.53 g/mol
Exact Mass308.98
IUPAC Name3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole
SMILESCCCCc1nnc(C(Cl)(Cl)Cl)n1C(F)(F)F
InChIInChI=1S/C8H9Cl3F3N3/c1-2-3-4-5-15-16-6(7(9,10)11)17(5)8(12,13)14/h2-4H2,1H3
InChIKeyHWDCKFVFAOCGEV-UHFFFAOYSA-N
XLogP3.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Chloropropan-2-yl)-5-pentyl-3-(trifluoromethyl)-1,2,4-triazole
CID 10401599
3-Chloro-5-propyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385161
4-Tert-butyl-3-(chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115397867
4-Tert-butyl-3-(chloromethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115397904
4-Tert-butyl-3-(chloromethyl)-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 115397991
4-Tert-butyl-3-(chloromethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 115398001
3-(Chloromethyl)-4-ethyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398061
3-(Chloromethyl)-4-propyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 115398202
3-(Chloromethyl)-4-propyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398242
3-(Chloromethyl)-4-methyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 115398406
3-Chloro-5-propyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 115522346
3-Chloro-5-ethyl-4-(4,4,4-trifluorobutyl)-1,2,4-triazole
CID 115522348

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole (CID 150492734) is 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole is CCCCc1nnc(C(Cl)(Cl)Cl)n1C(F)(F)F.
What is the InChIKey of 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is HWDCKFVFAOCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3F3N3/c1-2-3-4-5-15-16-6(7(9,10)11)17(5)8(12,13)14/h2-4H2,1H3.
What are the key properties of 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole?
3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 310.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(trichloromethyl)-4-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 150492734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).