4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one

C19H22N4O3 — CID 137003751

IUPAC4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
SMILESCCOc1cccc(-n2nn[nH]c2=O)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H22N4O3/c1-5-25-17-8-6-7-16(23-19(24)20-21-22-23)15(17)11-26-18-10-13(3)12(2)9-14(18)4/h6-10H,5,11H2,1-4H3,(H,20,22,24)
InChIKeyDWVGUCAWWZRSRL-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.86
Rot. Bonds6

About 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one

4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one (PubChem CID 137003751) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
PubChem CID137003751
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
SMILESCCOc1cccc(-n2nn[nH]c2=O)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C19H22N4O3/c1-5-25-17-8-6-7-16(23-19(24)20-21-22-23)15(17)11-26-18-10-13(3)12(2)9-14(18)4/h6-10H,5,11H2,1-4H3,(H,20,22,24)
InChIKeyDWVGUCAWWZRSRL-UHFFFAOYSA-N
XLogP2.86
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one (CID 137003751) is 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one is CCOc1cccc(-n2nn[nH]c2=O)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is DWVGUCAWWZRSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-5-25-17-8-6-7-16(23-19(24)20-21-22-23)15(17)11-26-18-10-13(3)12(2)9-14(18)4/h6-10H,5,11H2,1-4H3,(H,20,22,24).
What are the key properties of 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 354.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137003751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).