1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine

C8H16N4O2S — CID 62695299

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine
SMILESCCn1ncnc1C(N)CCS(C)(=O)=O
InChIInChI=1S/C8H16N4O2S/c1-3-12-8(10-6-11-12)7(9)4-5-15(2,13)14/h6-7H,3-5,9H2,1-2H3
InChIKeyGRSBHIDHQKZWRV-UHFFFAOYSA-N
MW232.31 g/mol
LogP-0.27
Rot. Bonds5

About 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine

1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine (PubChem CID 62695299) has the molecular formula C8H16N4O2S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine
PubChem CID62695299
Molecular FormulaC8H16N4O2S
Molecular Weight232.31 g/mol
Exact Mass232.10
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine
SMILESCCn1ncnc1C(N)CCS(C)(=O)=O
InChIInChI=1S/C8H16N4O2S/c1-3-12-8(10-6-11-12)7(9)4-5-15(2,13)14/h6-7H,3-5,9H2,1-2H3
InChIKeyGRSBHIDHQKZWRV-UHFFFAOYSA-N
XLogP-0.27
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine (CID 62695299) is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine is CCn1ncnc1C(N)CCS(C)(=O)=O.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
The InChIKey is GRSBHIDHQKZWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2S/c1-3-12-8(10-6-11-12)7(9)4-5-15(2,13)14/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine?
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine has a molecular weight of 232.31 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 62695299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).