3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid

C11H20N4O3S — CID 55128954

IUPAC3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
SMILESCCCNC(CSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C11H20N4O3S/c1-4-5-12-8(9(16)17)6-19-11-14-13-10(18)15(11)7(2)3/h7-8,12H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyZPNNWGHXZWYEQU-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.70
Rot. Bonds8

About 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid

3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid (PubChem CID 55128954) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
PubChem CID55128954
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
SMILESCCCNC(CSc1n[nH]c(=O)n1C(C)C)C(=O)O
InChIInChI=1S/C11H20N4O3S/c1-4-5-12-8(9(16)17)6-19-11-14-13-10(18)15(11)7(2)3/h7-8,12H,4-6H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyZPNNWGHXZWYEQU-UHFFFAOYSA-N
XLogP0.70
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 ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid (CID 55128954) is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The canonical SMILES for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid is CCCNC(CSc1n[nH]c(=O)n1C(C)C)C(=O)O.
What is the InChIKey of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
The InChIKey is ZPNNWGHXZWYEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-4-5-12-8(9(16)17)6-19-11-14-13-10(18)15(11)7(2)3/h7-8,12H,4-6H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid?
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid is sourced from PubChem (CID 55128954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).