5-benzylsulfonyl-1H-1,2,4-triazole

C9H9N3O2S — CID 12917976

IUPAC5-benzylsulfonyl-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C9H9N3O2S/c13-15(14,9-10-7-11-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,12)
InChIKeyJPQPSCZRSYIJIJ-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.78
Rot. Bonds3

About 5-benzylsulfonyl-1H-1,2,4-triazole

5-benzylsulfonyl-1H-1,2,4-triazole (PubChem CID 12917976) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 5-benzylsulfonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-benzylsulfonyl-1H-1,2,4-triazole
PubChem CID12917976
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name5-benzylsulfonyl-1H-1,2,4-triazole
SMILESO=S(=O)(Cc1ccccc1)c1ncn[nH]1
InChIInChI=1S/C9H9N3O2S/c13-15(14,9-10-7-11-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,12)
InChIKeyJPQPSCZRSYIJIJ-UHFFFAOYSA-N
XLogP0.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.78
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
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile
CID 2385678
3-[(4-methylbenzyl)sulfonyl]-1H-1,2,4-triazole
CID 2063879

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-1H-1,2,4-triazole?
The IUPAC name of 5-benzylsulfonyl-1H-1,2,4-triazole (CID 12917976) is 5-benzylsulfonyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-benzylsulfonyl-1H-1,2,4-triazole?
The canonical SMILES for 5-benzylsulfonyl-1H-1,2,4-triazole is O=S(=O)(Cc1ccccc1)c1ncn[nH]1.
What is the InChIKey of 5-benzylsulfonyl-1H-1,2,4-triazole?
The InChIKey is JPQPSCZRSYIJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c13-15(14,9-10-7-11-12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,10,11,12).
What are the key properties of 5-benzylsulfonyl-1H-1,2,4-triazole?
5-benzylsulfonyl-1H-1,2,4-triazole has a molecular weight of 223.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-1H-1,2,4-triazole is sourced from PubChem (CID 12917976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).