4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile

C23H22N6O2 — CID 143019147

IUPAC4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile
SMILESCOCC1=NNC(c2ccc(-c3ccc(C#N)cc3C)cn2)N1c1ccc(OC)nc1
InChIInChI=1S/C23H22N6O2/c1-15-10-16(11-24)4-7-19(15)17-5-8-20(25-12-17)23-28-27-21(14-30-2)29(23)18-6-9-22(31-3)26-13-18/h4-10,12-13,23,28H,14H2,1-3H3
InChIKeyKFWPLTMCVRRGDX-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.40
Rot. Bonds6

About 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile

4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile (PubChem CID 143019147) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile
PubChem CID143019147
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile
SMILESCOCC1=NNC(c2ccc(-c3ccc(C#N)cc3C)cn2)N1c1ccc(OC)nc1
InChIInChI=1S/C23H22N6O2/c1-15-10-16(11-24)4-7-19(15)17-5-8-20(25-12-17)23-28-27-21(14-30-2)29(23)18-6-9-22(31-3)26-13-18/h4-10,12-13,23,28H,14H2,1-3H3
InChIKeyKFWPLTMCVRRGDX-UHFFFAOYSA-N
XLogP3.40
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile with MolForge

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Related Compounds

4-(4-hydroxyphenyl)-3-methylbenzonitrile
CID 22274632
2-(4-isocyano-2-methylphenyl)-5-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]pyridine
CID 58997476
ethene;4-ethylheptane;4-[4-(methoxymethyl)phenyl]-3-methylbenzonitrile
CID 153404183
3-[4-(6-methoxy-3-pyridinyl)-3-methylphenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137462795
1-[(4-cyano-2-fluorophenyl)methyl]-2-(hydroxymethyl)-3-(6-methoxy-3-pyridinyl)indole-5-carbonitrile
CID 118967146
5-(6-methoxy-3-pyridinyl)-4-methylpyridin-2-amine
CID 79728874
6-[2-(6-methoxy-3-pyridinyl)pyrazol-3-yl]pyridine-3-carbonitrile
CID 141118111
4-[[5-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-2-pyridinyl]oxy]-3-methylbenzonitrile
CID 53241406
N-(5-cyano-2-ethenylphenyl)-N-[[5-fluoro-6-(6-methoxy-3-pyridinyl)-3-pyridinyl]methyl]acetamide
CID 143102881
4-(5-amino-3-pyridinyl)-3-methylbenzonitrile
CID 68614352
4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile
CID 169286888
4-[[5-(5-ethyl-4-hydroxy-2-oxo-1H-imidazol-3-yl)-2-pyridinyl]oxy]-3-methylbenzonitrile
CID 123402362

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile?
The IUPAC name of 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile (CID 143019147) is 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile is COCC1=NNC(c2ccc(-c3ccc(C#N)cc3C)cn2)N1c1ccc(OC)nc1.
What is the InChIKey of 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile?
The InChIKey is KFWPLTMCVRRGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-15-10-16(11-24)4-7-19(15)17-5-8-20(25-12-17)23-28-27-21(14-30-2)29(23)18-6-9-22(31-3)26-13-18/h4-10,12-13,23,28H,14H2,1-3H3.
What are the key properties of 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile?
4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile has a molecular weight of 414.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,5-dihydro-1,2,4-triazol-5-yl]-3-pyridinyl]-3-methylbenzonitrile is sourced from PubChem (CID 143019147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).