5-benzylsulfonyl-1H-1,2,4-triazol-3-amine

C9H10N4O2S — CID 2292437

IUPAC5-benzylsulfonyl-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C9H10N4O2S/c10-8-11-9(13-12-8)16(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyMLZSFHYAJVDZQF-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.36
Rot. Bonds3

About 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine

5-benzylsulfonyl-1H-1,2,4-triazol-3-amine (PubChem CID 2292437) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-benzylsulfonyl-1H-1,2,4-triazol-3-amine
PubChem CID2292437
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name5-benzylsulfonyl-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)Cc2ccccc2)n1
InChIInChI=1S/C9H10N4O2S/c10-8-11-9(13-12-8)16(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKeyMLZSFHYAJVDZQF-UHFFFAOYSA-N
XLogP0.36
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
3-benzylthio-1H-1,2,4-triazole
CID 706536
3-{[3-(trifluoromethyl)benzyl]sulfonyl}-1H-1,2,4-triazole
CID 1487593
3-[(4-methylbenzyl)sulfonyl]-1H-1,2,4-triazole
CID 2063879
N-{5-[(2-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-3-yl}benzenesulfonamide
CID 3769559
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazole
CID 665060
5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 732051
3-(benzylsulfonyl)-1H-1,2,4-triazole
CID 12917976
3-((3-Methylbenzyl)sulfonyl)-1H-1,2,4-triazole
CID 735525
3-[(3-phenylpropyl)sulfonyl]-1H-1,2,4-triazol-5-amine
CID 665146

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine (CID 2292437) is 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(S(=O)(=O)Cc2ccccc2)n1.
What is the InChIKey of 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine?
The InChIKey is MLZSFHYAJVDZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c10-8-11-9(13-12-8)16(14,15)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13).
What are the key properties of 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine?
5-benzylsulfonyl-1H-1,2,4-triazol-3-amine has a molecular weight of 238.27 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 2292437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).