3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole

C11H9ClF3N3O — CID 83968086

IUPAC3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1cccc(-n2c(CCl)nnc2C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3N3O/c1-19-8-4-2-3-7(5-8)18-9(6-12)16-17-10(18)11(13,14)15/h2-5H,6H2,1H3
InChIKeyKRBVNXFAJGDBJC-UHFFFAOYSA-N
MW291.66 g/mol
LogP3.03
Rot. Bonds3

About 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole

3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 83968086) has the molecular formula C11H9ClF3N3O and a molecular weight of 291.66 g/mol. Its IUPAC name is 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID83968086
Molecular FormulaC11H9ClF3N3O
Molecular Weight291.66 g/mol
Exact Mass291.04
IUPAC Name3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1cccc(-n2c(CCl)nnc2C(F)(F)F)c1
InChIInChI=1S/C11H9ClF3N3O/c1-19-8-4-2-3-7(5-8)18-9(6-12)16-17-10(18)11(13,14)15/h2-5H,6H2,1H3
InChIKeyKRBVNXFAJGDBJC-UHFFFAOYSA-N
XLogP3.03
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 53.03
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

3-(chloromethyl)-4-(3-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 83968081
3-(chloromethyl)-4-(4-fluorophenyl)-5-(trifluoromethyl)-1,2,4-triazole
CID 83968034
2-(chloromethyl)-4,6-difluoro-1-(3-methoxyphenyl)benzimidazole
CID 115509147
6-chloro-2-(chloromethyl)-1-(3-methoxyphenyl)benzimidazole
CID 115470981
3-(chloromethyl)-4-phenyl-5-(1,1,2,2-tetrafluoroethyl)-1,2,4-triazole
CID 113301814
5-chloro-4-(chloromethyl)-1-(3-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 114798549
3-(chloromethyl)-5-methoxy-4-phenyl-1,2,4-triazole
CID 115397353
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
3-(chloromethyl)-4-(3-fluorophenyl)-5-methyl-1,2,4-triazole
CID 83968053
3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 83968202
6-bromo-2-(chloromethyl)-3-(3-methoxyphenyl)imidazo[4,5-b]pyridine
CID 79301892
4-(chloromethyl)-5-(difluoromethyl)-1-(3-methoxyphenyl)pyrazole
CID 114799000

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole (CID 83968086) is 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole is COc1cccc(-n2c(CCl)nnc2C(F)(F)F)c1.
What is the InChIKey of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is KRBVNXFAJGDBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O/c1-19-8-4-2-3-7(5-8)18-9(6-12)16-17-10(18)11(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole?
3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 291.66 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-(3-methoxyphenyl)-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 83968086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).