5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole

C9H5ClF3N3 — CID 79600004

IUPAC5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole
SMILESFc1cc(-c2n[nH]c(CCl)n2)cc(F)c1F
InChIInChI=1S/C9H5ClF3N3/c10-3-7-14-9(16-15-7)4-1-5(11)8(13)6(12)2-4/h1-2H,3H2,(H,14,15,16)
InChIKeyVUXQJRVGDJADQW-UHFFFAOYSA-N
MW247.61 g/mol
LogP2.63
Rot. Bonds2

About 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole

5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole (PubChem CID 79600004) has the molecular formula C9H5ClF3N3 and a molecular weight of 247.61 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole
PubChem CID79600004
Molecular FormulaC9H5ClF3N3
Molecular Weight247.61 g/mol
Exact Mass247.01
IUPAC Name5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole
SMILESFc1cc(-c2n[nH]c(CCl)n2)cc(F)c1F
InChIInChI=1S/C9H5ClF3N3/c10-3-7-14-9(16-15-7)4-1-5(11)8(13)6(12)2-4/h1-2H,3H2,(H,14,15,16)
InChIKeyVUXQJRVGDJADQW-UHFFFAOYSA-N
XLogP2.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.61
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole (CID 79600004) is 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole is Fc1cc(-c2n[nH]c(CCl)n2)cc(F)c1F.
What is the InChIKey of 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole?
The InChIKey is VUXQJRVGDJADQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3/c10-3-7-14-9(16-15-7)4-1-5(11)8(13)6(12)2-4/h1-2H,3H2,(H,14,15,16).
What are the key properties of 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole?
5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole has a molecular weight of 247.61 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(3,4,5-trifluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79600004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).