5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile

C25H23N5O2 — CID 121382570

IUPAC5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)c(C#N)c1
InChIInChI=1S/C25H23N5O2/c1-16-8-10-21(20(12-16)14-26)19-9-11-24(18(3)13-19)32-15-22-17(2)6-5-7-23(22)30-25(31)29(4)27-28-30/h5-13H,15H2,1-4H3
InChIKeyXLIOTMVUJGFSLI-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.01
Rot. Bonds5

About 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile

5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile (PubChem CID 121382570) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile
PubChem CID121382570
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile
SMILESCc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)c(C#N)c1
InChIInChI=1S/C25H23N5O2/c1-16-8-10-21(20(12-16)14-26)19-9-11-24(18(3)13-19)32-15-22-17(2)6-5-7-23(22)30-25(31)29(4)27-28-30/h5-13H,15H2,1-4H3
InChIKeyXLIOTMVUJGFSLI-UHFFFAOYSA-N
XLogP4.01
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-[3-methyl-2-[[2-methyl-4-(5-methyl-1,3-thiazol-4-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122413878
1-methyl-4-[3-methyl-2-[[2-methyl-4-(1-methylpyrazol-3-yl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118236445
1-methyl-4-[3-methyl-2-[[2-methyl-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 121382569
1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367382
1-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
1-[2-[[4-(3-tert-butylphenyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2,5-dimethylphenyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;1-[2-[[4-(2,6-dimethylphenyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one;bis(1-methyl-4-[3-methyl-2-[[2-methyl-4-(3-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one);1-methyl-4-[3-methyl-2-[[2-methyl-4-(4-methylphenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 161499136
1-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382578
1-[3-(difluoromethyl)-2-[(2,4-dimethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118244091
5-[4-[[2-ethyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]-3-methylphenyl]pyridine-2-carbonitrile
CID 121331389
5-ethoxy-1-methyl-3-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]pyrazole-4-carbaldehyde
CID 118236234

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile?
The IUPAC name of 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile (CID 121382570) is 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile?
The canonical SMILES for 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile is Cc1ccc(-c2ccc(OCc3c(C)cccc3-n3nnn(C)c3=O)c(C)c2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile?
The InChIKey is XLIOTMVUJGFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-16-8-10-21(20(12-16)14-26)19-9-11-24(18(3)13-19)32-15-22-17(2)6-5-7-23(22)30-25(31)29(4)27-28-30/h5-13H,15H2,1-4H3.
What are the key properties of 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile?
5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile has a molecular weight of 425.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile is sourced from PubChem (CID 121382570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).