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

C11H8F2N4O2 — CID 20713554

IUPAC5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C11H8F2N4O2/c1-16-10(13)15-17(11(16)18)8-4-9(19-2)6(5-14)3-7(8)12/h3-4H,1-2H3
InChIKeySNUGOSRJGJPJFB-UHFFFAOYSA-N
MW266.21 g/mol
LogP0.73
Rot. Bonds2

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

5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile (PubChem CID 20713554) has the molecular formula C11H8F2N4O2 and a molecular weight of 266.21 g/mol. Its IUPAC name is 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
PubChem CID20713554
Molecular FormulaC11H8F2N4O2
Molecular Weight266.21 g/mol
Exact Mass266.06
IUPAC Name5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
SMILESCOc1cc(-n2nc(F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C11H8F2N4O2/c1-16-10(13)15-17(11(16)18)8-4-9(19-2)6(5-14)3-7(8)12/h3-4H,1-2H3
InChIKeySNUGOSRJGJPJFB-UHFFFAOYSA-N
XLogP0.73
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-But-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 11808805
6-Chloro-2-(4-cyano-2-fluoro-5-methoxyphenyl)-1,2,4-triazolo[4,3-a]pyridin-3(2H)-one
CID 12040795
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-ynoxybenzonitrile
CID 12040827
4-(6-Chloro-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 12040828
5-Fluoro-2-hydroxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 15217767
5-Fluoro-2-methoxy-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 15346479
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 15346487
4-[4-Ethyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15376506
[2-Cyano-5-[3-(difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl] ethyl carbonate
CID 15790129
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-hydroxybenzonitrile
CID 15790130
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile?
The IUPAC name of 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile (CID 20713554) is 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile?
The canonical SMILES for 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile is COc1cc(-n2nc(F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile?
The InChIKey is SNUGOSRJGJPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N4O2/c1-16-10(13)15-17(11(16)18)8-4-9(19-2)6(5-14)3-7(8)12/h3-4H,1-2H3.
What are the key properties of 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile?
5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile has a molecular weight of 266.21 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 20713554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).