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

C3H3F2N3 — CID 53417266

IUPAC5-(difluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)c1ncn[nH]1
InChIInChI=1S/C3H3F2N3/c4-2(5)3-6-1-7-8-3/h1-2H,(H,6,7,8)
InChIKeyIRWSFBDNSXHTLT-UHFFFAOYSA-N
MW119.07 g/mol
LogP0.74
Rot. Bonds1

About 5-(difluoromethyl)-1H-1,2,4-triazole

5-(difluoromethyl)-1H-1,2,4-triazole (PubChem CID 53417266) has the molecular formula C3H3F2N3 and a molecular weight of 119.07 g/mol. Its IUPAC name is 5-(difluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(difluoromethyl)-1H-1,2,4-triazole
PubChem CID53417266
Molecular FormulaC3H3F2N3
Molecular Weight119.07 g/mol
Exact Mass119.03
IUPAC Name5-(difluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)c1ncn[nH]1
InChIInChI=1S/C3H3F2N3/c4-2(5)3-6-1-7-8-3/h1-2H,(H,6,7,8)
InChIKeyIRWSFBDNSXHTLT-UHFFFAOYSA-N
XLogP0.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.07
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(difluoromethyl)-1H-1,2,4-triazole (CID 53417266) is 5-(difluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(difluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(difluoromethyl)-1H-1,2,4-triazole is FC(F)c1ncn[nH]1.
What is the InChIKey of 5-(difluoromethyl)-1H-1,2,4-triazole?
The InChIKey is IRWSFBDNSXHTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2N3/c4-2(5)3-6-1-7-8-3/h1-2H,(H,6,7,8).
What are the key properties of 5-(difluoromethyl)-1H-1,2,4-triazole?
5-(difluoromethyl)-1H-1,2,4-triazole has a molecular weight of 119.07 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 53417266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).