[4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C9H18N4O2S2 — CID 55205629

IUPAC[4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCCS(C)(=O)=O
InChIInChI=1S/C9H18N4O2S2/c1-3-13-8(7-10)11-12-9(13)16-5-4-6-17(2,14)15/h3-7,10H2,1-2H3
InChIKeyXVWRWFZWJMVNDD-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.28
Rot. Bonds7

About [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 55205629) has the molecular formula C9H18N4O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID55205629
Molecular FormulaC9H18N4O2S2
Molecular Weight278.40 g/mol
Exact Mass278.09
IUPAC Name[4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCCS(C)(=O)=O
InChIInChI=1S/C9H18N4O2S2/c1-3-13-8(7-10)11-12-9(13)16-5-4-6-17(2,14)15/h3-7,10H2,1-2H3
InChIKeyXVWRWFZWJMVNDD-UHFFFAOYSA-N
XLogP0.28
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.28
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 [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 55205629) is [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCCS(C)(=O)=O.
What is the InChIKey of [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is XVWRWFZWJMVNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S2/c1-3-13-8(7-10)11-12-9(13)16-5-4-6-17(2,14)15/h3-7,10H2,1-2H3.
What are the key properties of [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 278.40 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-(3-methylsulfonylpropylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 55205629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).