4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile

C11H10FN5O2 — CID 22078107

IUPAC4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(C)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C11H10FN5O2/c1-6-15-17(11(18)16(6)14)9-4-10(19-2)7(5-13)3-8(9)12/h3-4H,14H2,1-2H3
InChIKeyKACSMJPOJMCVHE-UHFFFAOYSA-N
MW263.23 g/mol
LogP0.08
Rot. Bonds2

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

4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile (PubChem CID 22078107) has the molecular formula C11H10FN5O2 and a molecular weight of 263.23 g/mol. Its IUPAC name is 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile
PubChem CID22078107
Molecular FormulaC11H10FN5O2
Molecular Weight263.23 g/mol
Exact Mass263.08
IUPAC Name4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(C)n(N)c2=O)c(F)cc1C#N
InChIInChI=1S/C11H10FN5O2/c1-6-15-17(11(18)16(6)14)9-4-10(19-2)7(5-13)3-8(9)12/h3-4H,14H2,1-2H3
InChIKeyKACSMJPOJMCVHE-UHFFFAOYSA-N
XLogP0.08
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile?
The IUPAC name of 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile (CID 22078107) is 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile.
What is the SMILES notation for 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile?
The canonical SMILES for 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile is COc1cc(-n2nc(C)n(N)c2=O)c(F)cc1C#N.
What is the InChIKey of 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile?
The InChIKey is KACSMJPOJMCVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O2/c1-6-15-17(11(18)16(6)14)9-4-10(19-2)7(5-13)3-8(9)12/h3-4H,14H2,1-2H3.
What are the key properties of 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile?
4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile has a molecular weight of 263.23 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 22078107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).