3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile

C22H18N6O2 — CID 137093102

IUPAC3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)cnc1OCc1c(C)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C22H18N6O2/c1-14-5-3-8-20(28-22(29)25-26-27-28)19(14)13-30-21-15(2)9-18(12-24-21)17-7-4-6-16(10-17)11-23/h3-10,12H,13H2,1-2H3,(H,25,27,29)
InChIKeyTWGCOFHWJZXIHW-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.09
Rot. Bonds5

About 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile

3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile (PubChem CID 137093102) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
PubChem CID137093102
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile
SMILESCc1cc(-c2cccc(C#N)c2)cnc1OCc1c(C)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C22H18N6O2/c1-14-5-3-8-20(28-22(29)25-26-27-28)19(14)13-30-21-15(2)9-18(12-24-21)17-7-4-6-16(10-17)11-23/h3-10,12H,13H2,1-2H3,(H,25,27,29)
InChIKeyTWGCOFHWJZXIHW-UHFFFAOYSA-N
XLogP3.09
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
The IUPAC name of 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile (CID 137093102) is 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
The canonical SMILES for 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile is Cc1cc(-c2cccc(C#N)c2)cnc1OCc1c(C)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
The InChIKey is TWGCOFHWJZXIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c1-14-5-3-8-20(28-22(29)25-26-27-28)19(14)13-30-21-15(2)9-18(12-24-21)17-7-4-6-16(10-17)11-23/h3-10,12H,13H2,1-2H3,(H,25,27,29).
What are the key properties of 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile?
3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile has a molecular weight of 398.43 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-6-[[2-methyl-6-(5-oxo-1H-tetrazol-4-yl)phenyl]methoxy]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 137093102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).