N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine

C9H6F2N4O2 — CID 143560514

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine
SMILESFC1(F)Oc2ccc(Nc3ncn[nH]3)cc2O1
InChIInChI=1S/C9H6F2N4O2/c10-9(11)16-6-2-1-5(3-7(6)17-9)14-8-12-4-13-15-8/h1-4H,(H2,12,13,14,15)
InChIKeyIRGVCYRPLWTASI-UHFFFAOYSA-N
MW240.17 g/mol
LogP1.87
Rot. Bonds2

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine (PubChem CID 143560514) has the molecular formula C9H6F2N4O2 and a molecular weight of 240.17 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine
PubChem CID143560514
Molecular FormulaC9H6F2N4O2
Molecular Weight240.17 g/mol
Exact Mass240.05
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine
SMILESFC1(F)Oc2ccc(Nc3ncn[nH]3)cc2O1
InChIInChI=1S/C9H6F2N4O2/c10-9(11)16-6-2-1-5(3-7(6)17-9)14-8-12-4-13-15-8/h1-4H,(H2,12,13,14,15)
InChIKeyIRGVCYRPLWTASI-UHFFFAOYSA-N
XLogP1.87
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine (CID 143560514) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine is FC1(F)Oc2ccc(Nc3ncn[nH]3)cc2O1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine?
The InChIKey is IRGVCYRPLWTASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N4O2/c10-9(11)16-6-2-1-5(3-7(6)17-9)14-8-12-4-13-15-8/h1-4H,(H2,12,13,14,15).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine has a molecular weight of 240.17 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 143560514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).