2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone

C17H16N4O3 — CID 649972

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone
SMILESCOc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H16N4O3/c1-23-15-9-8-13(10-16(15)24-2)17-18-20-21(19-17)11-14(22)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyGYXIAGYZKXETFA-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.24
Rot. Bonds6

About 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone (PubChem CID 649972) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone
PubChem CID649972
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone
SMILESCOc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C17H16N4O3/c1-23-15-9-8-13(10-16(15)24-2)17-18-20-21(19-17)11-14(22)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyGYXIAGYZKXETFA-UHFFFAOYSA-N
XLogP2.24
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile
CID 605082
3-[5-(3-Hydroxy-2-methoxy-phenyl)-tetrazol-2-yl]-propionic acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
CID 646365
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-ethoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 649736
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 650134
[5-(4-Benzyloxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 650154
[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-acetic acid cyclohexyl ester
CID 655622
3,4-dimethoxy-N'-[3-[5-(4-methylphenyl)tetrazol-2-yl]propanoyl]benzohydrazide
CID 1166653
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 2550922
[(Z,7R)-18-[5-(4-hydroxy-3-methoxyphenyl)tetrazol-2-yl]octadec-9-en-7-yl] 2-phenylacetate
CID 137007157
2-Benzyl-5-(3,4-dimethoxy-phenyl)-2H-tetrazole
CID 842833
2-(Difluoromethyl)-5-[4-[[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722330
Benzaldehyde, 4-hydroxy-3-methoxy-5-((5-phenyl-2H-tetrazol-2-yl)methyl)-
CID 59805

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone (CID 649972) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone is COc1ccc(-c2nnn(CC(=O)c3ccccc3)n2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone?
The InChIKey is GYXIAGYZKXETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-15-9-8-13(10-16(15)24-2)17-18-20-21(19-17)11-14(22)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone has a molecular weight of 324.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-1-phenylethanone is sourced from PubChem (CID 649972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).