[1-(2-methylsulfonylethyl)triazol-4-yl]methanamine

C6H12N4O2S — CID 62055131

IUPAC[1-(2-methylsulfonylethyl)triazol-4-yl]methanamine
SMILESCS(=O)(=O)CCn1cc(CN)nn1
InChIInChI=1S/C6H12N4O2S/c1-13(11,12)3-2-10-5-6(4-7)8-9-10/h5H,2-4,7H2,1H3
InChIKeySMXRGFXZAOFFGK-UHFFFAOYSA-N
MW204.25 g/mol
LogP-1.22
Rot. Bonds4

About [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine

[1-(2-methylsulfonylethyl)triazol-4-yl]methanamine (PubChem CID 62055131) has the molecular formula C6H12N4O2S and a molecular weight of 204.25 g/mol. Its IUPAC name is [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(2-methylsulfonylethyl)triazol-4-yl]methanamine
PubChem CID62055131
Molecular FormulaC6H12N4O2S
Molecular Weight204.25 g/mol
Exact Mass204.07
IUPAC Name[1-(2-methylsulfonylethyl)triazol-4-yl]methanamine
SMILESCS(=O)(=O)CCn1cc(CN)nn1
InChIInChI=1S/C6H12N4O2S/c1-13(11,12)3-2-10-5-6(4-7)8-9-10/h5H,2-4,7H2,1H3
InChIKeySMXRGFXZAOFFGK-UHFFFAOYSA-N
XLogP-1.22
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine (CID 62055131) is [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine is CS(=O)(=O)CCn1cc(CN)nn1.
What is the InChIKey of [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine?
The InChIKey is SMXRGFXZAOFFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O2S/c1-13(11,12)3-2-10-5-6(4-7)8-9-10/h5H,2-4,7H2,1H3.
What are the key properties of [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine?
[1-(2-methylsulfonylethyl)triazol-4-yl]methanamine has a molecular weight of 204.25 g/mol, XLogP of -1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylsulfonylethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 62055131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).