1-(3-methoxyphenyl)-5-methylsulfonyltetrazole

C9H10N4O3S — CID 2221997

IUPAC1-(3-methoxyphenyl)-5-methylsulfonyltetrazole
SMILESCOc1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIInChI=1S/C9H10N4O3S/c1-16-8-5-3-4-7(6-8)13-9(10-11-12-13)17(2,14)15/h3-6H,1-2H3
InChIKeyXIPRBTBTNIAVMG-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.07
Rot. Bonds3

About 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole

1-(3-methoxyphenyl)-5-methylsulfonyltetrazole (PubChem CID 2221997) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-5-methylsulfonyltetrazole
PubChem CID2221997
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name1-(3-methoxyphenyl)-5-methylsulfonyltetrazole
SMILESCOc1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIInChI=1S/C9H10N4O3S/c1-16-8-5-3-4-7(6-8)13-9(10-11-12-13)17(2,14)15/h3-6H,1-2H3
InChIKeyXIPRBTBTNIAVMG-UHFFFAOYSA-N
XLogP0.07
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole?
The IUPAC name of 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole (CID 2221997) is 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole.
What is the SMILES notation for 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole?
The canonical SMILES for 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole is COc1cccc(-n2nnnc2S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole?
The InChIKey is XIPRBTBTNIAVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-16-8-5-3-4-7(6-8)13-9(10-11-12-13)17(2,14)15/h3-6H,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole?
1-(3-methoxyphenyl)-5-methylsulfonyltetrazole has a molecular weight of 254.27 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-5-methylsulfonyltetrazole is sourced from PubChem (CID 2221997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).