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

C16H15N4O5S- — CID 135560892

IUPAC3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyVVRJODGNMPYTGS-UHFFFAOYSA-M
MW375.39 g/mol
LogP-0.22
Rot. Bonds8

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

3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135560892) has the molecular formula C16H15N4O5S- and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135560892
Molecular FormulaC16H15N4O5S-
Molecular Weight375.39 g/mol
Exact Mass375.08
IUPAC Name3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyVVRJODGNMPYTGS-UHFFFAOYSA-M
XLogP-0.22
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]propanoate?
The IUPAC name of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135560892) is 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate 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]propanoate?
The InChIKey is VVRJODGNMPYTGS-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 375.39 g/mol, XLogP of -0.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]propanoate is sourced from PubChem (CID 135560892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).