1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine

C7H14N4O2S — CID 76805164

IUPAC1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCn1c(C(C)N)nnc1S(C)(=O)=O
InChIInChI=1S/C7H14N4O2S/c1-4-11-6(5(2)8)9-10-7(11)14(3,12)13/h5H,4,8H2,1-3H3
InChIKeyVLQOKQIXAFOQLO-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.28
Rot. Bonds3

About 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine

1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 76805164) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID76805164
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCn1c(C(C)N)nnc1S(C)(=O)=O
InChIInChI=1S/C7H14N4O2S/c1-4-11-6(5(2)8)9-10-7(11)14(3,12)13/h5H,4,8H2,1-3H3
InChIKeyVLQOKQIXAFOQLO-UHFFFAOYSA-N
XLogP-0.28
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine (CID 76805164) is 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine is CCn1c(C(C)N)nnc1S(C)(=O)=O.
What is the InChIKey of 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is VLQOKQIXAFOQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-4-11-6(5(2)8)9-10-7(11)14(3,12)13/h5H,4,8H2,1-3H3.
What are the key properties of 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine?
1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 218.28 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-5-methylsulfonyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 76805164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).