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

C15H13FN4O2S2 — CID 146020316

IUPAC5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13FN4O2S2/c16-12-6-8-13(9-7-12)24(21,22)20-14(17)18-15(19-20)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18,19)
InChIKeyHRXGESWRXQVVIS-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.53
Rot. Bonds5

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

5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020316) has the molecular formula C15H13FN4O2S2 and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020316
Molecular FormulaC15H13FN4O2S2
Molecular Weight364.43 g/mol
Exact Mass364.05
IUPAC Name5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13FN4O2S2/c16-12-6-8-13(9-7-12)24(21,22)20-14(17)18-15(19-20)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18,19)
InChIKeyHRXGESWRXQVVIS-UHFFFAOYSA-N
XLogP2.53
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020316) is 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine is Nc1nc(SCc2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is HRXGESWRXQVVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S2/c16-12-6-8-13(9-7-12)24(21,22)20-14(17)18-15(19-20)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18,19).
What are the key properties of 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 364.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-(4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).