1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

C24H24N4O2 — CID 121382578

IUPAC1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(Cc2ccccc2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H24N4O2/c1-17-8-7-11-22(28-24(29)27(3)25-26-28)21(17)16-30-23-13-12-20(14-18(23)2)15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3
InChIKeyGDKSXLRXPFHWBO-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.75
Rot. Bonds6

About 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one

1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 121382578) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID121382578
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(Cc2ccccc2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C24H24N4O2/c1-17-8-7-11-22(28-24(29)27(3)25-26-28)21(17)16-30-23-13-12-20(14-18(23)2)15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3
InChIKeyGDKSXLRXPFHWBO-UHFFFAOYSA-N
XLogP3.75
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-4-[3-methyl-2-[(2-methyl-4-naphthalen-2-ylphenoxy)methyl]phenyl]tetrazol-5-one
CID 121382546
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-[2-[[2,5-dimethyl-4-(2-methylphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121382566
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-[2-[[4-(6-methoxypyridazin-3-yl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90468032
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236353
1-[2-[[4-(3-bromo-6-methyl-2-pyridinyl)-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 121367382
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
5-methyl-2-[3-methyl-4-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]phenyl]benzonitrile
CID 121382570

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 121382578) is 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(Cc2ccccc2)ccc1OCc1c(C)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is GDKSXLRXPFHWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-17-8-7-11-22(28-24(29)27(3)25-26-28)21(17)16-30-23-13-12-20(14-18(23)2)15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3.
What are the key properties of 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 400.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzyl-2-methylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121382578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).