3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid

C15H17N5O4S — CID 2714711

IUPAC3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)c1
InChIInChI=1S/C15H17N5O4S/c1-9-3-2-4-10(7-9)17-12(21)8-25-15-19-18-11(5-6-13(22)23)14(24)20(15)16/h2-4,7H,5-6,8,16H2,1H3,(H,17,21)(H,22,23)
InChIKeyZSVOJXOJQXRHTH-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.41
Rot. Bonds7

About 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid

3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 2714711) has the molecular formula C15H17N5O4S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
PubChem CID2714711
Molecular FormulaC15H17N5O4S
Molecular Weight363.40 g/mol
Exact Mass363.10
IUPAC Name3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)c1
InChIInChI=1S/C15H17N5O4S/c1-9-3-2-4-10(7-9)17-12(21)8-25-15-19-18-11(5-6-13(22)23)14(24)20(15)16/h2-4,7H,5-6,8,16H2,1H3,(H,17,21)(H,22,23)
InChIKeyZSVOJXOJQXRHTH-UHFFFAOYSA-N
XLogP0.41
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{5-Oxo-3-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135433191
3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135465126
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 7196638
2-((4-amino-6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(m-tolyl)acetamide
CID 7196635
3-[3-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-oxo-2H-1,2,4-triazin-6-yl]propanoic acid
CID 135465125
3-(5-Oxo-3-((2-oxo-2-(p-tolylamino)ethyl)thio)-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135506722
3-(3-((2-((2-Fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686441
3-(3-((2-(Mesitylamino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135686439
3-(4-Amino-5-oxo-3-((2-oxo-2-((2-(trifluoromethyl)phenyl)amino)ethyl)thio)-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 16823530
3-(4-Amino-5-oxo-3-((2-oxo-2-((3-(trifluoromethyl)phenyl)amino)ethyl)thio)-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 16823531
3-[3-({2-[(3-Fluorophenyl)amino]-2-oxoethyl}sulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]propanoic acid
CID 135686437
3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135777919

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid (CID 2714711) is 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid is Cc1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)c1.
What is the InChIKey of 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is ZSVOJXOJQXRHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4S/c1-9-3-2-4-10(7-9)17-12(21)8-25-15-19-18-11(5-6-13(22)23)14(24)20(15)16/h2-4,7H,5-6,8,16H2,1H3,(H,17,21)(H,22,23).
What are the key properties of 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 363.40 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 2714711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).