5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C10H7ClF3N3 — CID 107447268

IUPAC5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(-n2ncnc2CCl)c1
InChIInChI=1S/C10H7ClF3N3/c11-5-9-15-6-16-17(9)8-3-1-2-7(4-8)10(12,13)14/h1-4,6H,5H2
InChIKeyKGUFSKLNPVOWLR-UHFFFAOYSA-N
MW261.63 g/mol
LogP3.02
Rot. Bonds2

About 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 107447268) has the molecular formula C10H7ClF3N3 and a molecular weight of 261.63 g/mol. Its IUPAC name is 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID107447268
Molecular FormulaC10H7ClF3N3
Molecular Weight261.63 g/mol
Exact Mass261.03
IUPAC Name5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFC(F)(F)c1cccc(-n2ncnc2CCl)c1
InChIInChI=1S/C10H7ClF3N3/c11-5-9-15-6-16-17(9)8-3-1-2-7(4-8)10(12,13)14/h1-4,6H,5H2
InChIKeyKGUFSKLNPVOWLR-UHFFFAOYSA-N
XLogP3.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 53.02
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

5-(chloromethyl)-1-(3-methylphenyl)-1,2,4-triazole
CID 107447277
1-ethyl-4-[[2-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]piperazine
CID 131920834
5-(3-pyrazol-1-ylpropyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 72900759
3-chloro-2-[5-(chloromethyl)-1,2,4-triazol-1-yl]-5-(trifluoromethyl)pyridine
CID 107447281
5-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 759754
5-chloro-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
CID 123543112
5-chloro-1-[3-(trifluoromethyl)phenyl]tetrazole
CID 3727571
[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]methanamine;hydrochloride
CID 72716165
4-(aminomethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 115069398
1-[3-(trifluoromethyl)phenyl]indazole
CID 21044942
[5-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanol
CID 66437452
5-ethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 82304029

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 107447268) is 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is FC(F)(F)c1cccc(-n2ncnc2CCl)c1.
What is the InChIKey of 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is KGUFSKLNPVOWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3/c11-5-9-15-6-16-17(9)8-3-1-2-7(4-8)10(12,13)14/h1-4,6H,5H2.
What are the key properties of 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 261.63 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 107447268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).