2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine

C7H14N4S — CID 63983700

IUPAC2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCSCCNCc1cn(C)nn1
InChIInChI=1S/C7H14N4S/c1-11-6-7(9-10-11)5-8-3-4-12-2/h6,8H,3-5H2,1-2H3
InChIKeyUKRWDDSKAFTFEX-UHFFFAOYSA-N
MW186.28 g/mol
LogP0.27
Rot. Bonds5

About 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine

2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine (PubChem CID 63983700) has the molecular formula C7H14N4S and a molecular weight of 186.28 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine
PubChem CID63983700
Molecular FormulaC7H14N4S
Molecular Weight186.28 g/mol
Exact Mass186.09
IUPAC Name2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine
SMILESCSCCNCc1cn(C)nn1
InChIInChI=1S/C7H14N4S/c1-11-6-7(9-10-11)5-8-3-4-12-2/h6,8H,3-5H2,1-2H3
InChIKeyUKRWDDSKAFTFEX-UHFFFAOYSA-N
XLogP0.27
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine (CID 63983700) is 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine is CSCCNCc1cn(C)nn1.
What is the InChIKey of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
The InChIKey is UKRWDDSKAFTFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4S/c1-11-6-7(9-10-11)5-8-3-4-12-2/h6,8H,3-5H2,1-2H3.
What are the key properties of 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine?
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine has a molecular weight of 186.28 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 63983700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).