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

C9H5ClF3N3 — CID 62814135

IUPAC4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole
SMILESFc1cc(F)c(F)c(-n2cc(CCl)nn2)c1
InChIInChI=1S/C9H5ClF3N3/c10-3-6-4-16(15-14-6)8-2-5(11)1-7(12)9(8)13/h1-2,4H,3H2
InChIKeyFYBPQHNYVDBHQU-UHFFFAOYSA-N
MW247.61 g/mol
LogP2.42
Rot. Bonds2

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

4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole (PubChem CID 62814135) has the molecular formula C9H5ClF3N3 and a molecular weight of 247.61 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole
PubChem CID62814135
Molecular FormulaC9H5ClF3N3
Molecular Weight247.61 g/mol
Exact Mass247.01
IUPAC Name4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole
SMILESFc1cc(F)c(F)c(-n2cc(CCl)nn2)c1
InChIInChI=1S/C9H5ClF3N3/c10-3-6-4-16(15-14-6)8-2-5(11)1-7(12)9(8)13/h1-2,4H,3H2
InChIKeyFYBPQHNYVDBHQU-UHFFFAOYSA-N
XLogP2.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.61
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole?
The IUPAC name of 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole (CID 62814135) is 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole is Fc1cc(F)c(F)c(-n2cc(CCl)nn2)c1.
What is the InChIKey of 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole?
The InChIKey is FYBPQHNYVDBHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3/c10-3-6-4-16(15-14-6)8-2-5(11)1-7(12)9(8)13/h1-2,4H,3H2.
What are the key properties of 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole?
4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole has a molecular weight of 247.61 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,3,5-trifluorophenyl)triazole is sourced from PubChem (CID 62814135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).