4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole

C10H7ClF3N3O — CID 122241334

IUPAC4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole
SMILESFC(F)(F)Oc1cccc(-n2cc(CCl)nn2)c1
InChIInChI=1S/C10H7ClF3N3O/c11-5-7-6-17(16-15-7)8-2-1-3-9(4-8)18-10(12,13)14/h1-4,6H,5H2
InChIKeyJJEHJTJQPJUQQD-UHFFFAOYSA-N
MW277.63 g/mol
LogP2.90
Rot. Bonds3

About 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole

4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole (PubChem CID 122241334) has the molecular formula C10H7ClF3N3O and a molecular weight of 277.63 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole
PubChem CID122241334
Molecular FormulaC10H7ClF3N3O
Molecular Weight277.63 g/mol
Exact Mass277.02
IUPAC Name4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole
SMILESFC(F)(F)Oc1cccc(-n2cc(CCl)nn2)c1
InChIInChI=1S/C10H7ClF3N3O/c11-5-7-6-17(16-15-7)8-2-1-3-9(4-8)18-10(12,13)14/h1-4,6H,5H2
InChIKeyJJEHJTJQPJUQQD-UHFFFAOYSA-N
XLogP2.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(3-propan-2-ylphenyl)triazole
CID 62401363
4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840799
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
CID 118870094
2-[[1-[3-(difluoromethoxy)phenyl]triazol-4-yl]methoxy]pyrimidine
CID 130309643
3-bromo-1-[3-(trifluoromethoxy)phenyl]-1,2,4-triazole
CID 155581393
4-(bromomethyl)-1-(3-ethoxyphenyl)triazole
CID 62399472
2-methyl-1-[3-(trifluoromethoxy)phenyl]pyrrole
CID 70285773
1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
CID 107370651
4-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114603671
4-ethyl-1-(3-fluorophenyl)triazole
CID 144663333
O-[[1-(3-fluorophenyl)triazol-4-yl]methyl]hydroxylamine
CID 117167593
1-[1-(3-methoxyphenyl)triazol-4-yl]-N-methylpropan-2-amine
CID 117167633

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole (CID 122241334) is 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole is FC(F)(F)Oc1cccc(-n2cc(CCl)nn2)c1.
What is the InChIKey of 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
The InChIKey is JJEHJTJQPJUQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O/c11-5-7-6-17(16-15-7)8-2-1-3-9(4-8)18-10(12,13)14/h1-4,6H,5H2.
What are the key properties of 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole?
4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole has a molecular weight of 277.63 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[3-(trifluoromethoxy)phenyl]triazole is sourced from PubChem (CID 122241334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).