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

C16H17N5O5S — CID 30635042

IUPAC3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)c1
InChIInChI=1S/C16H17N5O5S/c1-9(22)10-3-2-4-11(7-10)18-13(23)8-27-16-20-19-12(5-6-14(24)25)15(26)21(16)17/h2-4,7H,5-6,8,17H2,1H3,(H,18,23)(H,24,25)
InChIKeyUZIWFKFCUHOXHH-UHFFFAOYSA-N
MW391.41 g/mol
LogP0.30
Rot. Bonds8

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

3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 30635042) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid
PubChem CID30635042
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)c1
InChIInChI=1S/C16H17N5O5S/c1-9(22)10-3-2-4-11(7-10)18-13(23)8-27-16-20-19-12(5-6-14(24)25)15(26)21(16)17/h2-4,7H,5-6,8,17H2,1H3,(H,18,23)(H,24,25)
InChIKeyUZIWFKFCUHOXHH-UHFFFAOYSA-N
XLogP0.30
TPSA157.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid (CID 30635042) is 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid is CC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)n2N)c1.
What is the InChIKey of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is UZIWFKFCUHOXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O5S/c1-9(22)10-3-2-4-11(7-10)18-13(23)8-27-16-20-19-12(5-6-14(24)25)15(26)21(16)17/h2-4,7H,5-6,8,17H2,1H3,(H,18,23)(H,24,25).
What are the key properties of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 391.41 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-4-amino-5-oxo-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 30635042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).