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

C9H6ClF2N3 — CID 79599919

IUPAC5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole
SMILESFc1ccc(-c2n[nH]c(CCl)n2)cc1F
InChIInChI=1S/C9H6ClF2N3/c10-4-8-13-9(15-14-8)5-1-2-6(11)7(12)3-5/h1-3H,4H2,(H,13,14,15)
InChIKeyKJLPRHAFUGJWMU-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.49
Rot. Bonds2

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

5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole (PubChem CID 79599919) has the molecular formula C9H6ClF2N3 and a molecular weight of 229.62 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole
PubChem CID79599919
Molecular FormulaC9H6ClF2N3
Molecular Weight229.62 g/mol
Exact Mass229.02
IUPAC Name5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole
SMILESFc1ccc(-c2n[nH]c(CCl)n2)cc1F
InChIInChI=1S/C9H6ClF2N3/c10-4-8-13-9(15-14-8)5-1-2-6(11)7(12)3-5/h1-3H,4H2,(H,13,14,15)
InChIKeyKJLPRHAFUGJWMU-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole (CID 79599919) is 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole is Fc1ccc(-c2n[nH]c(CCl)n2)cc1F.
What is the InChIKey of 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
The InChIKey is KJLPRHAFUGJWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3/c10-4-8-13-9(15-14-8)5-1-2-6(11)7(12)3-5/h1-3H,4H2,(H,13,14,15).
What are the key properties of 5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole?
5-(chloromethyl)-3-(3,4-difluorophenyl)-1H-1,2,4-triazole has a molecular weight of 229.62 g/mol, XLogP of 2.49, 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-difluorophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79599919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).