1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine

C15H11F3N4O — CID 134589554

IUPAC1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(F)cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-23-12-5-9(16)4-10(6-12)20-15-19-8-22(21-15)11-2-3-13(17)14(18)7-11/h2-8H,1H3,(H,20,21)
InChIKeyGJVCKFHGQRNXAM-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.44
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine

1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 134589554) has the molecular formula C15H11F3N4O and a molecular weight of 320.27 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID134589554
Molecular FormulaC15H11F3N4O
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC Name1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1cc(F)cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C15H11F3N4O/c1-23-12-5-9(16)4-10(6-12)20-15-19-8-22(21-15)11-2-3-13(17)14(18)7-11/h2-8H,1H3,(H,20,21)
InChIKeyGJVCKFHGQRNXAM-UHFFFAOYSA-N
XLogP3.44
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine (CID 134589554) is 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine is COc1cc(F)cc(Nc2ncn(-c3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is GJVCKFHGQRNXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O/c1-23-12-5-9(16)4-10(6-12)20-15-19-8-22(21-15)11-2-3-13(17)14(18)7-11/h2-8H,1H3,(H,20,21).
What are the key properties of 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine?
1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 320.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-(3-fluoro-5-methoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).