5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole

C15H21N5O3S — CID 174353049

IUPAC5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole
SMILESCOCCS(=O)(=O)N1CC(n2nnc(-c3ccc(C)c(C)c3)n2)C1
InChIInChI=1S/C15H21N5O3S/c1-11-4-5-13(8-12(11)2)15-16-18-20(17-15)14-9-19(10-14)24(21,22)7-6-23-3/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKeyWCFLDOKRLWBJNI-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.79
Rot. Bonds6

About 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole

5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole (PubChem CID 174353049) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole
PubChem CID174353049
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole
SMILESCOCCS(=O)(=O)N1CC(n2nnc(-c3ccc(C)c(C)c3)n2)C1
InChIInChI=1S/C15H21N5O3S/c1-11-4-5-13(8-12(11)2)15-16-18-20(17-15)14-9-19(10-14)24(21,22)7-6-23-3/h4-5,8,14H,6-7,9-10H2,1-3H3
InChIKeyWCFLDOKRLWBJNI-UHFFFAOYSA-N
XLogP0.79
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole (CID 174353049) is 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole is COCCS(=O)(=O)N1CC(n2nnc(-c3ccc(C)c(C)c3)n2)C1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole?
The InChIKey is WCFLDOKRLWBJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-11-4-5-13(8-12(11)2)15-16-18-20(17-15)14-9-19(10-14)24(21,22)7-6-23-3/h4-5,8,14H,6-7,9-10H2,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole?
5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole has a molecular weight of 351.43 g/mol, XLogP of 0.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-[1-(2-methoxyethylsulfonyl)azetidin-3-yl]tetrazole is sourced from PubChem (CID 174353049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).