5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole

C12H16N4O4S — CID 55410639

IUPAC5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole
SMILESCOc1ccc(-c2nnn(CCS(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C12H16N4O4S/c1-19-10-5-4-9(8-11(10)20-2)12-13-15-16(14-12)6-7-21(3,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyCAZMVRMNMMRORI-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.40
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole

5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole (PubChem CID 55410639) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole
PubChem CID55410639
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole
SMILESCOc1ccc(-c2nnn(CCS(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C12H16N4O4S/c1-19-10-5-4-9(8-11(10)20-2)12-13-15-16(14-12)6-7-21(3,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyCAZMVRMNMMRORI-UHFFFAOYSA-N
XLogP0.40
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)ethyl]tetrazole
CID 52615802
5-(3,4-dimethoxyphenyl)-2-[(2-methylpyrazol-3-yl)methyl]tetrazole
CID 84595829
2-[5-(3-amino-4-methoxyphenyl)tetrazol-2-yl]acetamide
CID 43831132
methyl 4-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethoxy]benzoate
CID 55841019
CID 59526706
CID 59526706
5-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethyl]-4-methyl-1,3-thiazole
CID 84589047
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678093
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetate
CID 7353447
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
2-[2-(4-bromophenyl)sulfonylethyl]-5-(3-methoxyphenyl)tetrazole
CID 60592949
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 18777968
5-(3,4-dimethoxyphenyl)-2-[(2-phenoxyphenyl)methyl]tetrazole
CID 7467433

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole (CID 55410639) is 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole is COc1ccc(-c2nnn(CCS(C)(=O)=O)n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole?
The InChIKey is CAZMVRMNMMRORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c1-19-10-5-4-9(8-11(10)20-2)12-13-15-16(14-12)6-7-21(3,17)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole?
5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole has a molecular weight of 312.35 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-(2-methylsulfonylethyl)tetrazole is sourced from PubChem (CID 55410639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).