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

C16H16N4O5S — CID 135560893

IUPAC3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O5S/c1-9(21)10-3-2-4-11(7-10)17-13(22)8-26-16-18-15(25)12(19-20-16)5-6-14(23)24/h2-4,7H,5-6,8H2,1H3,(H,17,22)(H,23,24)(H,18,20,25)
InChIKeyVVRJODGNMPYTGS-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.12
Rot. Bonds8

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

3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135560893) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135560893
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)c1
InChIInChI=1S/C16H16N4O5S/c1-9(21)10-3-2-4-11(7-10)17-13(22)8-26-16-18-15(25)12(19-20-16)5-6-14(23)24/h2-4,7H,5-6,8H2,1H3,(H,17,22)(H,23,24)(H,18,20,25)
InChIKeyVVRJODGNMPYTGS-UHFFFAOYSA-N
XLogP1.12
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135560893) is 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is CC(=O)c1cccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)c1.
What is the InChIKey of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is VVRJODGNMPYTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-9(21)10-3-2-4-11(7-10)17-13(22)8-26-16-18-15(25)12(19-20-16)5-6-14(23)24/h2-4,7H,5-6,8H2,1H3,(H,17,22)(H,23,24)(H,18,20,25).
What are the key properties of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 376.39 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135560893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).