5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C12H15FN4O2S2 — CID 47077523

IUPAC5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN4O2S2/c1-17-11(14)15-16-12(17)20-7-2-8-21(18,19)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H2,14,15)
InChIKeyYXHOWEZQTNJJHH-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.49
Rot. Bonds6

About 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 47077523) has the molecular formula C12H15FN4O2S2 and a molecular weight of 330.41 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID47077523
Molecular FormulaC12H15FN4O2S2
Molecular Weight330.41 g/mol
Exact Mass330.06
IUPAC Name5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H15FN4O2S2/c1-17-11(14)15-16-12(17)20-7-2-8-21(18,19)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H2,14,15)
InChIKeyYXHOWEZQTNJJHH-UHFFFAOYSA-N
XLogP1.49
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 47077523) is 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is YXHOWEZQTNJJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O2S2/c1-17-11(14)15-16-12(17)20-7-2-8-21(18,19)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H2,14,15).
What are the key properties of 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 330.41 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)sulfonylpropylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 47077523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).