3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate

C17H19N4O4S- — CID 135560926

IUPAC3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate
SMILESCC(C)N(C(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C17H20N4O4S/c1-11(2)21(12-6-4-3-5-7-12)14(22)10-26-17-18-16(25)13(19-20-17)8-9-15(23)24/h3-7,11H,8-10H2,1-2H3,(H,23,24)(H,18,20,25)/p-1
InChIKeyMOLNUMVSSYINMM-UHFFFAOYSA-M
MW375.43 g/mol
LogP0.38
Rot. Bonds8

About 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate

3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135560926) has the molecular formula C17H19N4O4S- and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135560926
Molecular FormulaC17H19N4O4S-
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate
SMILESCC(C)N(C(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C17H20N4O4S/c1-11(2)21(12-6-4-3-5-7-12)14(22)10-26-17-18-16(25)13(19-20-17)8-9-15(23)24/h3-7,11H,8-10H2,1-2H3,(H,23,24)(H,18,20,25)/p-1
InChIKeyMOLNUMVSSYINMM-UHFFFAOYSA-M
XLogP0.38
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate (CID 135560926) is 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate is CC(C)N(C(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1)c1ccccc1.
What is the InChIKey of 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is MOLNUMVSSYINMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N4O4S/c1-11(2)21(12-6-4-3-5-7-12)14(22)10-26-17-18-16(25)13(19-20-17)8-9-15(23)24/h3-7,11H,8-10H2,1-2H3,(H,23,24)(H,18,20,25)/p-1.
What are the key properties of 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate?
3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 375.43 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135560926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).