5-[chloro(difluoro)methyl]-1H-1,2,4-triazole

C3H2ClF2N3 — CID 54362937

IUPAC5-[chloro(difluoro)methyl]-1H-1,2,4-triazole
SMILESFC(F)(Cl)c1ncn[nH]1
InChIInChI=1S/C3H2ClF2N3/c4-3(5,6)2-7-1-8-9-2/h1H,(H,7,8,9)
InChIKeyUNTRGOJJIWUTBD-UHFFFAOYSA-N
MW153.52 g/mol
LogP1.09
Rot. Bonds1

About 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole

5-[chloro(difluoro)methyl]-1H-1,2,4-triazole (PubChem CID 54362937) has the molecular formula C3H2ClF2N3 and a molecular weight of 153.52 g/mol. Its IUPAC name is 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[chloro(difluoro)methyl]-1H-1,2,4-triazole
PubChem CID54362937
Molecular FormulaC3H2ClF2N3
Molecular Weight153.52 g/mol
Exact Mass152.99
IUPAC Name5-[chloro(difluoro)methyl]-1H-1,2,4-triazole
SMILESFC(F)(Cl)c1ncn[nH]1
InChIInChI=1S/C3H2ClF2N3/c4-3(5,6)2-7-1-8-9-2/h1H,(H,7,8,9)
InChIKeyUNTRGOJJIWUTBD-UHFFFAOYSA-N
XLogP1.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.52
LogP ≤ 51.09
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-[chloro(difluoro)methyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole (CID 54362937) is 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole is FC(F)(Cl)c1ncn[nH]1.
What is the InChIKey of 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole?
The InChIKey is UNTRGOJJIWUTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2ClF2N3/c4-3(5,6)2-7-1-8-9-2/h1H,(H,7,8,9).
What are the key properties of 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole?
5-[chloro(difluoro)methyl]-1H-1,2,4-triazole has a molecular weight of 153.52 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(difluoro)methyl]-1H-1,2,4-triazole is sourced from PubChem (CID 54362937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).