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

C5H7F2N3 — CID 118466363

IUPAC1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(CC(F)F)n1
InChIInChI=1S/C5H7F2N3/c1-4-8-3-10(9-4)2-5(6)7/h3,5H,2H2,1H3
InChIKeyYFBPPGRVYYASHL-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.85
Rot. Bonds2

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

1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole (PubChem CID 118466363) has the molecular formula C5H7F2N3 and a molecular weight of 147.13 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole
PubChem CID118466363
Molecular FormulaC5H7F2N3
Molecular Weight147.13 g/mol
Exact Mass147.06
IUPAC Name1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole
SMILESCc1ncn(CC(F)F)n1
InChIInChI=1S/C5H7F2N3/c1-4-8-3-10(9-4)2-5(6)7/h3,5H,2H2,1H3
InChIKeyYFBPPGRVYYASHL-UHFFFAOYSA-N
XLogP0.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole (CID 118466363) is 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole is Cc1ncn(CC(F)F)n1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole?
The InChIKey is YFBPPGRVYYASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3/c1-4-8-3-10(9-4)2-5(6)7/h3,5H,2H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole?
1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole has a molecular weight of 147.13 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 118466363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).