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

C5H7F2N3 — CID 59330590

IUPAC3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(C(C)(F)F)n1
InChIInChI=1S/C5H7F2N3/c1-5(6,7)4-8-3-10(2)9-4/h3H,1-2H3
InChIKeyRPVKJMNBPYWCKD-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.93
Rot. Bonds1

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

3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole (PubChem CID 59330590) has the molecular formula C5H7F2N3 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole
PubChem CID59330590
Molecular FormulaC5H7F2N3
Molecular Weight147.13 g/mol
Exact Mass147.06
IUPAC Name3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole
SMILESCn1cnc(C(C)(F)F)n1
InChIInChI=1S/C5H7F2N3/c1-5(6,7)4-8-3-10(2)9-4/h3H,1-2H3
InChIKeyRPVKJMNBPYWCKD-UHFFFAOYSA-N
XLogP0.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole?
The IUPAC name of 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole (CID 59330590) is 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole is Cn1cnc(C(C)(F)F)n1.
What is the InChIKey of 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole?
The InChIKey is RPVKJMNBPYWCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3/c1-5(6,7)4-8-3-10(2)9-4/h3H,1-2H3.
What are the key properties of 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole?
3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole has a molecular weight of 147.13 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-1-methyl-1,2,4-triazole is sourced from PubChem (CID 59330590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).