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

C19H14FN5O2 — CID 58847564

IUPAC3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(C)ccc(Cc3n[nH]c(=O)n3C)c2F)c1
InChIInChI=1S/C19H14FN5O2/c1-11-4-5-13(8-16-23-24-19(26)25(16)3)17(20)18(11)27-15-7-12(10-21)6-14(9-15)22-2/h4-7,9H,8H2,1,3H3,(H,24,26)
InChIKeyDXUVLMJOGQNVSD-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.36
Rot. Bonds4

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

3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile (PubChem CID 58847564) has the molecular formula C19H14FN5O2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile.

Molecular Properties

Compound Name3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
PubChem CID58847564
Molecular FormulaC19H14FN5O2
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(C)ccc(Cc3n[nH]c(=O)n3C)c2F)c1
InChIInChI=1S/C19H14FN5O2/c1-11-4-5-13(8-16-23-24-19(26)25(16)3)17(20)18(11)27-15-7-12(10-21)6-14(9-15)22-2/h4-7,9H,8H2,1,3H3,(H,24,26)
InChIKeyDXUVLMJOGQNVSD-UHFFFAOYSA-N
XLogP3.36
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.36
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-[6-ethyl-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847545
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
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
CID 58981767
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004
3-(difluoromethyl)-5-[2-fluoro-3-[2-hydroxy-1-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)ethyl]-6-methylphenoxy]benzonitrile
CID 67109091
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-chloro-5-[6-chloro-2-fluoro-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25027786
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
5-[6-ethyl-2-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)phenoxy]benzene-1,3-dicarbonitrile
CID 24886612
2-[3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluoro-4-methylphenyl]acetamide
CID 141169347

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The IUPAC name of 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile (CID 58847564) is 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile.
What is the SMILES notation for 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The canonical SMILES for 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(Oc2c(C)ccc(Cc3n[nH]c(=O)n3C)c2F)c1.
What is the InChIKey of 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
The InChIKey is DXUVLMJOGQNVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2/c1-11-4-5-13(8-16-23-24-19(26)25(16)3)17(20)18(11)27-15-7-12(10-21)6-14(9-15)22-2/h4-7,9H,8H2,1,3H3,(H,24,26).
What are the key properties of 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile?
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile has a molecular weight of 363.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile is sourced from PubChem (CID 58847564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).