3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole

C5H7F2N3 — CID 131100663

IUPAC3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C(C)(F)F)n[nH]1
InChIInChI=1S/C5H7F2N3/c1-3-8-4(10-9-3)5(2,6)7/h1-2H3,(H,8,9,10)
InChIKeyMEYGRJIPXVGBON-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.22
Rot. Bonds1

About 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole

3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 131100663) has the molecular formula C5H7F2N3 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole
PubChem CID131100663
Molecular FormulaC5H7F2N3
Molecular Weight147.13 g/mol
Exact Mass147.06
IUPAC Name3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C(C)(F)F)n[nH]1
InChIInChI=1S/C5H7F2N3/c1-3-8-4(10-9-3)5(2,6)7/h1-2H3,(H,8,9,10)
InChIKeyMEYGRJIPXVGBON-UHFFFAOYSA-N
XLogP1.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole (CID 131100663) is 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(C(C)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is MEYGRJIPXVGBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3/c1-3-8-4(10-9-3)5(2,6)7/h1-2H3,(H,8,9,10).
What are the key properties of 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole?
3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 147.13 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 131100663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).