3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine

C7H14N4O2S2 — CID 65093395

IUPAC3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCCS(=O)(=O)CCCSc1n[nH]c(N)n1
InChIInChI=1S/C7H14N4O2S2/c1-2-15(12,13)5-3-4-14-7-9-6(8)10-11-7/h2-5H2,1H3,(H3,8,9,10,11)
InChIKeySZYCXGCQMBNCRI-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.30
Rot. Bonds6

About 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine

3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 65093395) has the molecular formula C7H14N4O2S2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID65093395
Molecular FormulaC7H14N4O2S2
Molecular Weight250.35 g/mol
Exact Mass250.06
IUPAC Name3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESCCS(=O)(=O)CCCSc1n[nH]c(N)n1
InChIInChI=1S/C7H14N4O2S2/c1-2-15(12,13)5-3-4-14-7-9-6(8)10-11-7/h2-5H2,1H3,(H3,8,9,10,11)
InChIKeySZYCXGCQMBNCRI-UHFFFAOYSA-N
XLogP0.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 65093395) is 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine is CCS(=O)(=O)CCCSc1n[nH]c(N)n1.
What is the InChIKey of 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is SZYCXGCQMBNCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S2/c1-2-15(12,13)5-3-4-14-7-9-6(8)10-11-7/h2-5H2,1H3,(H3,8,9,10,11).
What are the key properties of 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine?
3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 250.35 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylpropylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 65093395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).