5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine

C16H15FN4O2S2 — CID 146020323

IUPAC5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCc1ccc(F)cc1S(=O)(=O)n1nc(SCc2ccccc2)nc1N
InChIInChI=1S/C16H15FN4O2S2/c1-11-7-8-13(17)9-14(11)25(22,23)21-15(18)19-16(20-21)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19,20)
InChIKeyGLGDYNRDODIJFB-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.84
Rot. Bonds5

About 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine

5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020323) has the molecular formula C16H15FN4O2S2 and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020323
Molecular FormulaC16H15FN4O2S2
Molecular Weight378.45 g/mol
Exact Mass378.06
IUPAC Name5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESCc1ccc(F)cc1S(=O)(=O)n1nc(SCc2ccccc2)nc1N
InChIInChI=1S/C16H15FN4O2S2/c1-11-7-8-13(17)9-14(11)25(22,23)21-15(18)19-16(20-21)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19,20)
InChIKeyGLGDYNRDODIJFB-UHFFFAOYSA-N
XLogP2.84
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020323) is 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine is Cc1ccc(F)cc1S(=O)(=O)n1nc(SCc2ccccc2)nc1N.
What is the InChIKey of 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is GLGDYNRDODIJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S2/c1-11-7-8-13(17)9-14(11)25(22,23)21-15(18)19-16(20-21)24-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,18,19,20).
What are the key properties of 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine?
5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 378.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-(5-fluoro-2-methylphenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).