1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C19H22N4O3 — CID 140804085

IUPAC1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1CC
InChIInChI=1S/C19H22N4O3/c1-4-14-9-6-7-11-17(14)26-13-15-16(10-8-12-18(15)25-5-2)23-19(24)22(3)20-21-23/h6-12H,4-5,13H2,1-3H3
InChIKeyRZCQSJQGSONEHQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.51
Rot. Bonds7

About 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140804085) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140804085
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCOc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1CC
InChIInChI=1S/C19H22N4O3/c1-4-14-9-6-7-11-17(14)26-13-15-16(10-8-12-18(15)25-5-2)23-19(24)22(3)20-21-23/h6-12H,4-5,13H2,1-3H3
InChIKeyRZCQSJQGSONEHQ-UHFFFAOYSA-N
XLogP2.51
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-bromo-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719218
1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[2-[(2-ethylphenoxy)methyl]-3-prop-1-ynylphenyl]-4-methyltetrazol-5-one
CID 140803493
1-[2-[(2-ethylphenoxy)methyl]-3-(trifluoromethylsulfanyl)phenyl]-4-methyltetrazol-5-one
CID 140804012
1-[3-ethoxy-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707195
1-[3-ethoxy-2-[[5-fluoro-2-(trifluoromethyl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 140803661
1-[3-(difluoromethoxy)-2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 126510511
1-[3-ethyl-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707203
1-[3-ethyl-2-(pyridin-4-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707238
1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118967377
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90266775
1-[3-ethoxy-2-[[2-methyl-4-(4-methylpyrimidin-2-yl)phenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367371

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 140804085) is 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is CCOc1cccc(-n2nnn(C)c2=O)c1COc1ccccc1CC.
What is the InChIKey of 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is RZCQSJQGSONEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-14-9-6-7-11-17(14)26-13-15-16(10-8-12-18(15)25-5-2)23-19(24)22(3)20-21-23/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 354.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethoxy-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140804085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).