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

C16H14F2N4O2 — CID 134589800

IUPAC1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc1OC
InChIInChI=1S/C16H14F2N4O2/c1-23-14-4-3-12(8-15(14)24-2)20-16-19-9-22(21-16)13-6-10(17)5-11(18)7-13/h3-9H,1-2H3,(H,20,21)
InChIKeyHFRNRPGWVDYUJT-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.31
Rot. Bonds5

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

1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine (PubChem CID 134589800) has the molecular formula C16H14F2N4O2 and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
PubChem CID134589800
Molecular FormulaC16H14F2N4O2
Molecular Weight332.31 g/mol
Exact Mass332.11
IUPAC Name1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine
SMILESCOc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc1OC
InChIInChI=1S/C16H14F2N4O2/c1-23-14-4-3-12(8-15(14)24-2)20-16-19-9-22(21-16)13-6-10(17)5-11(18)7-13/h3-9H,1-2H3,(H,20,21)
InChIKeyHFRNRPGWVDYUJT-UHFFFAOYSA-N
XLogP3.31
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine (CID 134589800) is 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine is COc1ccc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc1OC.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
The InChIKey is HFRNRPGWVDYUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O2/c1-23-14-4-3-12(8-15(14)24-2)20-16-19-9-22(21-16)13-6-10(17)5-11(18)7-13/h3-9H,1-2H3,(H,20,21).
What are the key properties of 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine?
1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine has a molecular weight of 332.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 134589800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).