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

C10H18N4O3S — CID 55128675

IUPAC2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCCNC(C)(CSc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C10H18N4O3S/c1-4-11-10(3,7(15)16)6-18-9-13-12-8(17)14(9)5-2/h11H,4-6H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyQVEDWWLCIISLFP-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.14
Rot. Bonds7

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

2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 55128675) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID55128675
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCCNC(C)(CSc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C10H18N4O3S/c1-4-11-10(3,7(15)16)6-18-9-13-12-8(17)14(9)5-2/h11H,4-6H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyQVEDWWLCIISLFP-UHFFFAOYSA-N
XLogP0.14
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(ethylamino)-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883636
2-amino-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid
CID 62882041
2-(ethylamino)-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpentanamide
CID 62882219
2-amino-2-cyclopropyl-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919086
2-methyl-3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoic acid
CID 62883302
2-amino-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanoic acid
CID 55129288
2-(ethylamino)-4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutanenitrile
CID 62884326
3-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 62882225
2-cyclopropyl-2-(cyclopropylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 63919279
2-amino-6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanoic acid
CID 62883988
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-difluoroacetic acid
CID 81217257
methyl 2-methyl-2-(methylamino)-3-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 55128909

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid (CID 55128675) is 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid is CCNC(C)(CSc1n[nH]c(=O)n1CC)C(=O)O.
What is the InChIKey of 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is QVEDWWLCIISLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-4-11-10(3,7(15)16)6-18-9-13-12-8(17)14(9)5-2/h11H,4-6H2,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid?
2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 274.35 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 55128675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).