1-(3-methylphenyl)-5-methylsulfonyltetrazole

C9H10N4O2S — CID 5299256

IUPAC1-(3-methylphenyl)-5-methylsulfonyltetrazole
SMILESCc1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIInChI=1S/C9H10N4O2S/c1-7-4-3-5-8(6-7)13-9(10-11-12-13)16(2,14)15/h3-6H,1-2H3
InChIKeyZJWBUCWHESKUAV-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.37
Rot. Bonds2

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

1-(3-methylphenyl)-5-methylsulfonyltetrazole (PubChem CID 5299256) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-methylsulfonyltetrazole.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-methylsulfonyltetrazole
PubChem CID5299256
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1-(3-methylphenyl)-5-methylsulfonyltetrazole
SMILESCc1cccc(-n2nnnc2S(C)(=O)=O)c1
InChIInChI=1S/C9H10N4O2S/c1-7-4-3-5-8(6-7)13-9(10-11-12-13)16(2,14)15/h3-6H,1-2H3
InChIKeyZJWBUCWHESKUAV-UHFFFAOYSA-N
XLogP0.37
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-methylsulfonyltetrazole?
The IUPAC name of 1-(3-methylphenyl)-5-methylsulfonyltetrazole (CID 5299256) is 1-(3-methylphenyl)-5-methylsulfonyltetrazole.
What is the SMILES notation for 1-(3-methylphenyl)-5-methylsulfonyltetrazole?
The canonical SMILES for 1-(3-methylphenyl)-5-methylsulfonyltetrazole is Cc1cccc(-n2nnnc2S(C)(=O)=O)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-methylsulfonyltetrazole?
The InChIKey is ZJWBUCWHESKUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-7-4-3-5-8(6-7)13-9(10-11-12-13)16(2,14)15/h3-6H,1-2H3.
What are the key properties of 1-(3-methylphenyl)-5-methylsulfonyltetrazole?
1-(3-methylphenyl)-5-methylsulfonyltetrazole has a molecular weight of 238.27 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-methylsulfonyltetrazole is sourced from PubChem (CID 5299256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).