1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine

C6H12N4O2S — CID 62951682

IUPAC1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CS(C)(=O)=O)n1
InChIInChI=1S/C6H12N4O2S/c1-4(7)6-8-5(9-10-6)3-13(2,11)12/h4H,3,7H2,1-2H3,(H,8,9,10)
InChIKeyTYSFOAOAWSBHOD-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.63
Rot. Bonds3

About 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine

1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine (PubChem CID 62951682) has the molecular formula C6H12N4O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
PubChem CID62951682
Molecular FormulaC6H12N4O2S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC Name1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1n[nH]c(CS(C)(=O)=O)n1
InChIInChI=1S/C6H12N4O2S/c1-4(7)6-8-5(9-10-6)3-13(2,11)12/h4H,3,7H2,1-2H3,(H,8,9,10)
InChIKeyTYSFOAOAWSBHOD-UHFFFAOYSA-N
XLogP-0.63
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine (CID 62951682) is 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine is CC(N)c1n[nH]c(CS(C)(=O)=O)n1.
What is the InChIKey of 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is TYSFOAOAWSBHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S/c1-4(7)6-8-5(9-10-6)3-13(2,11)12/h4H,3,7H2,1-2H3,(H,8,9,10).
What are the key properties of 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine?
1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 204.25 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methylsulfonylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 62951682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).