4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile

C12H13FN6O2 — CID 67803901

IUPAC4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(N(C)C)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H13FN6O2/c1-17(2)11-16-19(12(20)18(11)15)9-5-10(21-3)7(6-14)4-8(9)13/h4-5H,15H2,1-3H3
InChIKeyJYHJWXIJBBXLDE-UHFFFAOYSA-N
MW292.27 g/mol
LogP-0.17
Rot. Bonds3

About 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile

4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile (PubChem CID 67803901) has the molecular formula C12H13FN6O2 and a molecular weight of 292.27 g/mol. Its IUPAC name is 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
PubChem CID67803901
Molecular FormulaC12H13FN6O2
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(N(C)C)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H13FN6O2/c1-17(2)11-16-19(12(20)18(11)15)9-5-10(21-3)7(6-14)4-8(9)13/h4-5H,15H2,1-3H3
InChIKeyJYHJWXIJBBXLDE-UHFFFAOYSA-N
XLogP-0.17
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile (CID 67803901) is 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile is COc1cc(-n2nc(N(C)C)n(N)c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile?
The InChIKey is JYHJWXIJBBXLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6O2/c1-17(2)11-16-19(12(20)18(11)15)9-5-10(21-3)7(6-14)4-8(9)13/h4-5H,15H2,1-3H3.
What are the key properties of 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile?
4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile has a molecular weight of 292.27 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(dimethylamino)-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 67803901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).