3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole

C10H11N3O2S — CID 18681564

IUPAC3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C10H11N3O2S/c1-8-11-10(13-12-8)7-16(14,15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13)
InChIKeyMWAHZINIHCXCTG-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.09
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole

3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 18681564) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole
PubChem CID18681564
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CS(=O)(=O)c2ccccc2)n[nH]1
InChIInChI=1S/C10H11N3O2S/c1-8-11-10(13-12-8)7-16(14,15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13)
InChIKeyMWAHZINIHCXCTG-UHFFFAOYSA-N
XLogP1.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole (CID 18681564) is 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(CS(=O)(=O)c2ccccc2)n[nH]1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is MWAHZINIHCXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-8-11-10(13-12-8)7-16(14,15)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,12,13).
What are the key properties of 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole?
3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 237.28 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 18681564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).