1-(difluoromethyl)-1,2,4-triazole

C3H3F2N3 — CID 22123563

IUPAC1-(difluoromethyl)-1,2,4-triazole
SMILESFC(F)n1cncn1
InChIInChI=1S/C3H3F2N3/c4-3(5)8-2-6-1-7-8/h1-3H
InChIKeyUSILYQYHSFLAST-UHFFFAOYSA-N
MW119.07 g/mol
LogP0.67
Rot. Bonds1

About 1-(difluoromethyl)-1,2,4-triazole

1-(difluoromethyl)-1,2,4-triazole (PubChem CID 22123563) has the molecular formula C3H3F2N3 and a molecular weight of 119.07 g/mol. Its IUPAC name is 1-(difluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-1,2,4-triazole
PubChem CID22123563
Molecular FormulaC3H3F2N3
Molecular Weight119.07 g/mol
Exact Mass119.03
IUPAC Name1-(difluoromethyl)-1,2,4-triazole
SMILESFC(F)n1cncn1
InChIInChI=1S/C3H3F2N3/c4-3(5)8-2-6-1-7-8/h1-3H
InChIKeyUSILYQYHSFLAST-UHFFFAOYSA-N
XLogP0.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.07
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(difluoromethyl)-1,2,4-triazole (CID 22123563) is 1-(difluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(difluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(difluoromethyl)-1,2,4-triazole is FC(F)n1cncn1.
What is the InChIKey of 1-(difluoromethyl)-1,2,4-triazole?
The InChIKey is USILYQYHSFLAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2N3/c4-3(5)8-2-6-1-7-8/h1-3H.
What are the key properties of 1-(difluoromethyl)-1,2,4-triazole?
1-(difluoromethyl)-1,2,4-triazole has a molecular weight of 119.07 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 22123563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).