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

C12H11FN4O3 — CID 18948339

IUPAC5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
SMILESCOc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H11FN4O3/c1-7-15-16(12(18)17(7)20-3)10-5-11(19-2)8(6-14)4-9(10)13/h4-5H,1-3H3
InChIKeyICYKUHIBPJKUTN-UHFFFAOYSA-N
MW278.24 g/mol
LogP0.42
Rot. Bonds3

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

5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile (PubChem CID 18948339) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
PubChem CID18948339
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
SMILESCOc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H11FN4O3/c1-7-15-16(12(18)17(7)20-3)10-5-11(19-2)8(6-14)4-9(10)13/h4-5H,1-3H3
InChIKeyICYKUHIBPJKUTN-UHFFFAOYSA-N
XLogP0.42
TPSA82.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

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
[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
2-(2-Ethoxy-2-methoxyethoxy)-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948340
5-Fluoro-4-(5-fluoro-3-methyl-6-oxopyridazin-1-yl)-2-methoxybenzonitrile
CID 20578804
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide
CID 20713553
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
4-(3-Tert-butyl-5-oxo-4-prop-2-ynyl-1,2,4-triazol-1-yl)-5-fluoro-2-prop-2-enoxybenzonitrile
CID 20798620

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile (CID 18948339) is 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile is COc1cc(-n2nc(C)n(OC)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
The InChIKey is ICYKUHIBPJKUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-7-15-16(12(18)17(7)20-3)10-5-11(19-2)8(6-14)4-9(10)13/h4-5H,1-3H3.
What are the key properties of 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile?
5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile has a molecular weight of 278.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile is sourced from PubChem (CID 18948339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).