3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile

C20H16FN5O2 — CID 58847545

IUPAC3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(CC)ccc(Cc3n[nH]c(=O)n3C)c2F)c1
InChIInChI=1S/C20H16FN5O2/c1-4-13-5-6-14(9-17-24-25-20(27)26(17)3)18(21)19(13)28-16-8-12(11-22)7-15(10-16)23-2/h5-8,10H,4,9H2,1,3H3,(H,25,27)
InChIKeyOAMZFRNYFUCUCL-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.62
Rot. Bonds5

About 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile

3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile (PubChem CID 58847545) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
PubChem CID58847545
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(CC)ccc(Cc3n[nH]c(=O)n3C)c2F)c1
InChIInChI=1S/C20H16FN5O2/c1-4-13-5-6-14(9-17-24-25-20(27)26(17)3)18(21)19(13)28-16-8-12(11-22)7-15(10-16)23-2/h5-8,10H,4,9H2,1,3H3,(H,25,27)
InChIKeyOAMZFRNYFUCUCL-UHFFFAOYSA-N
XLogP3.62
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564
3-[6-bromo-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
CID 18456840
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
CID 160823279
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
CID 58981767
3-chloro-5-[3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-6-ethyl-2-fluorophenoxy]benzonitrile
CID 25095156
5-[[3-[3-(difluoromethyl)-5-isocyanophenoxy]-4-ethyl-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
CID 58403771
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792171
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039

Frequently Asked Questions

What is the IUPAC name of 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The IUPAC name of 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile (CID 58847545) is 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(Oc2c(CC)ccc(Cc3n[nH]c(=O)n3C)c2F)c1.
What is the InChIKey of 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The InChIKey is OAMZFRNYFUCUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-4-13-5-6-14(9-17-24-25-20(27)26(17)3)18(21)19(13)28-16-8-12(11-22)7-15(10-16)23-2/h5-8,10H,4,9H2,1,3H3,(H,25,27).
What are the key properties of 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile has a molecular weight of 377.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile is sourced from PubChem (CID 58847545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).