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

C15H8F4N4O2 — CID 134589960

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OC(F)(F)O4)n2)c1
InChIInChI=1S/C15H8F4N4O2/c16-8-3-9(17)5-11(4-8)23-7-20-14(22-23)21-10-1-2-12-13(6-10)25-15(18,19)24-12/h1-7H,(H,21,22)
InChIKeyRJRHJVFQWIZGJR-UHFFFAOYSA-N
MW352.25 g/mol
LogP3.61
Rot. Bonds3

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

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (PubChem CID 134589960) has the molecular formula C15H8F4N4O2 and a molecular weight of 352.25 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
PubChem CID134589960
Molecular FormulaC15H8F4N4O2
Molecular Weight352.25 g/mol
Exact Mass352.06
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine
SMILESFc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OC(F)(F)O4)n2)c1
InChIInChI=1S/C15H8F4N4O2/c16-8-3-9(17)5-11(4-8)23-7-20-14(22-23)21-10-1-2-12-13(6-10)25-15(18,19)24-12/h1-7H,(H,21,22)
InChIKeyRJRHJVFQWIZGJR-UHFFFAOYSA-N
XLogP3.61
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine (CID 134589960) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is Fc1cc(F)cc(-n2cnc(Nc3ccc4c(c3)OC(F)(F)O4)n2)c1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
The InChIKey is RJRHJVFQWIZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N4O2/c16-8-3-9(17)5-11(4-8)23-7-20-14(22-23)21-10-1-2-12-13(6-10)25-15(18,19)24-12/h1-7H,(H,21,22).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine has a molecular weight of 352.25 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(3,5-difluorophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).