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

C18H22N4O4S — CID 135465126

IUPAC3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C18H22N4O4S/c1-3-11-6-5-7-12(4-2)16(11)19-14(23)10-27-18-20-17(26)13(21-22-18)8-9-15(24)25/h5-7H,3-4,8-10H2,1-2H3,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyLPDUJOWAIDCACE-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.04
Rot. Bonds9

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

3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135465126) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135465126
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCc1cccc(CC)c1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C18H22N4O4S/c1-3-11-6-5-7-12(4-2)16(11)19-14(23)10-27-18-20-17(26)13(21-22-18)8-9-15(24)25/h5-7H,3-4,8-10H2,1-2H3,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyLPDUJOWAIDCACE-UHFFFAOYSA-N
XLogP2.04
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
N-(2,6-dimethylphenyl)-2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135437936
N-(2,6-dimethylphenyl)-2-((6-(4-methylbenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
CID 135686542
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-[4-Amino-3-({2-[(3-methylphenyl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]propanoic acid
CID 2714711
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
3-(3-((2-((4-Fluorophenyl)amino)-2-oxoethyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 135560915

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135465126) is 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is CCc1cccc(CC)c1NC(=O)CSc1nnc(CCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is LPDUJOWAIDCACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-11-6-5-7-12(4-2)16(11)19-14(23)10-27-18-20-17(26)13(21-22-18)8-9-15(24)25/h5-7H,3-4,8-10H2,1-2H3,(H,19,23)(H,24,25)(H,20,22,26).
What are the key properties of 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 390.47 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135465126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).