2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

C11H20N4O3S — CID 55128908

IUPAC2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCCn1c(SCC(C)(NCC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-4-6-15-9(18)13-14-10(15)19-7-11(3,8(16)17)12-5-2/h12H,4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyBLAILTGGLGOGBH-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.53
Rot. Bonds8

About 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid

2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 55128908) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID55128908
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCCn1c(SCC(C)(NCC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C11H20N4O3S/c1-4-6-15-9(18)13-14-10(15)19-7-11(3,8(16)17)12-5-2/h12H,4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyBLAILTGGLGOGBH-UHFFFAOYSA-N
XLogP0.53
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 55128908) is 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CCCn1c(SCC(C)(NCC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is BLAILTGGLGOGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-4-6-15-9(18)13-14-10(15)19-7-11(3,8(16)17)12-5-2/h12H,4-7H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 55128908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).