5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole

C10H11N3O2S — CID 735525

IUPAC5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1cccc(CS(=O)(=O)c2ncn[nH]2)c1
InChIInChI=1S/C10H11N3O2S/c1-8-3-2-4-9(5-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyOKDRHZLDFMZHOG-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.09
Rot. Bonds3

About 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole

5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 735525) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID735525
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCc1cccc(CS(=O)(=O)c2ncn[nH]2)c1
InChIInChI=1S/C10H11N3O2S/c1-8-3-2-4-9(5-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKeyOKDRHZLDFMZHOG-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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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
1-phenyl-N-(1,2,4-triazol-4-yl)methanesulfonamide
CID 669300
3-(2-Chloro-phenylmethanesulfonyl)-1H-[1,2,4]triazole
CID 941704
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
3-[(2-chloro-6-fluorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 1487597
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
CID 665060
3-(benzylsulfonyl)-1H-1,2,4-triazole
CID 12917976
3-[(4-methylbenzyl)sulfonyl]-1H-1,2,4-triazole
CID 2063879

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole (CID 735525) is 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole is Cc1cccc(CS(=O)(=O)c2ncn[nH]2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is OKDRHZLDFMZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-8-3-2-4-9(5-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13).
What are the key properties of 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole?
5-[(3-methylphenyl)methylsulfonyl]-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 5-[(3-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 735525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).