2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine

C6H12N4O2S — CID 141326183

IUPAC2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine
SMILESCS(=O)(=O)CCNCc1cn[nH]n1
InChIInChI=1S/C6H12N4O2S/c1-13(11,12)3-2-7-4-6-5-8-10-9-6/h5,7H,2-4H2,1H3,(H,8,9,10)
InChIKeyOCLPBKAJNVSIND-UHFFFAOYSA-N
MW204.25 g/mol
LogP-1.06
Rot. Bonds5

About 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine

2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine (PubChem CID 141326183) has the molecular formula C6H12N4O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine
PubChem CID141326183
Molecular FormulaC6H12N4O2S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC Name2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine
SMILESCS(=O)(=O)CCNCc1cn[nH]n1
InChIInChI=1S/C6H12N4O2S/c1-13(11,12)3-2-7-4-6-5-8-10-9-6/h5,7H,2-4H2,1H3,(H,8,9,10)
InChIKeyOCLPBKAJNVSIND-UHFFFAOYSA-N
XLogP-1.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine?
The IUPAC name of 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine (CID 141326183) is 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine is CS(=O)(=O)CCNCc1cn[nH]n1.
What is the InChIKey of 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine?
The InChIKey is OCLPBKAJNVSIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S/c1-13(11,12)3-2-7-4-6-5-8-10-9-6/h5,7H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine?
2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine has a molecular weight of 204.25 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(2H-triazol-4-ylmethyl)ethanamine is sourced from PubChem (CID 141326183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).