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

C11H20N4O3S — CID 55144175

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C11H20N4O3S/c1-3-6-12-8(9(16)17)5-7-19-11-14-13-10(18)15(11)4-2/h8,12H,3-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyWSXUAZHTQSNDMI-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.53
Rot. Bonds9

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

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid (PubChem CID 55144175) has the molecular formula C11H20N4O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
PubChem CID55144175
Molecular FormulaC11H20N4O3S
Molecular Weight288.37 g/mol
Exact Mass288.13
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
SMILESCCCNC(CCSc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C11H20N4O3S/c1-3-6-12-8(9(16)17)5-7-19-11-14-13-10(18)15(11)4-2/h8,12H,3-7H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyWSXUAZHTQSNDMI-UHFFFAOYSA-N
XLogP0.53
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
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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Related Compounds

3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62882396
4-ethyl-3-[2-(propylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-one
CID 62884311
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033831
2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 63033299
methyl 2-(cyclopropylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 63033297
4-propyl-3-[4-(propylamino)hexylsulfanyl]-1H-1,2,4-triazol-5-one
CID 106808361
2-(methylamino)-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033296
ethyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 62882926
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid
CID 63033270
4-ethyl-3-[2-hydroxy-3-(propylamino)propyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 62883244
methyl 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55129335
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
CID 80996952

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid (CID 55144175) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid is CCCNC(CCSc1n[nH]c(=O)n1CC)C(=O)O.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
The InChIKey is WSXUAZHTQSNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3S/c1-3-6-12-8(9(16)17)5-7-19-11-14-13-10(18)15(11)4-2/h8,12H,3-7H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid has a molecular weight of 288.37 g/mol, XLogP of 0.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)butanoic acid is sourced from PubChem (CID 55144175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).