3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine

C20H16F2N6O — CID 24763363

IUPAC3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine
SMILESCCOc1cccc(-c2cnc(N)c(-c3nncn3-c3cccc(F)c3F)n2)c1
InChIInChI=1S/C20H16F2N6O/c1-2-29-13-6-3-5-12(9-13)15-10-24-19(23)18(26-15)20-27-25-11-28(20)16-8-4-7-14(21)17(16)22/h3-11H,2H2,1H3,(H2,23,24)
InChIKeyVQKQIPBILVTAKD-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.65
Rot. Bonds5

About 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine

3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine (PubChem CID 24763363) has the molecular formula C20H16F2N6O and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine
PubChem CID24763363
Molecular FormulaC20H16F2N6O
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine
SMILESCCOc1cccc(-c2cnc(N)c(-c3nncn3-c3cccc(F)c3F)n2)c1
InChIInChI=1S/C20H16F2N6O/c1-2-29-13-6-3-5-12(9-13)15-10-24-19(23)18(26-15)20-27-25-11-28(20)16-8-4-7-14(21)17(16)22/h3-11H,2H2,1H3,(H2,23,24)
InChIKeyVQKQIPBILVTAKD-UHFFFAOYSA-N
XLogP3.65
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine?
The IUPAC name of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine (CID 24763363) is 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine is CCOc1cccc(-c2cnc(N)c(-c3nncn3-c3cccc(F)c3F)n2)c1.
What is the InChIKey of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine?
The InChIKey is VQKQIPBILVTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O/c1-2-29-13-6-3-5-12(9-13)15-10-24-19(23)18(26-15)20-27-25-11-28(20)16-8-4-7-14(21)17(16)22/h3-11H,2H2,1H3,(H2,23,24).
What are the key properties of 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine?
3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine has a molecular weight of 394.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-difluorophenyl)-1,2,4-triazol-3-yl]-5-(3-ethoxyphenyl)pyrazin-2-amine is sourced from PubChem (CID 24763363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).