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

C18H22N4O4S — CID 135560921

IUPAC3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCCCc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H22N4O4S/c1-2-3-4-12-5-7-13(8-6-12)19-15(23)11-27-18-20-17(26)14(21-22-18)9-10-16(24)25/h5-8H,2-4,9-11H2,1H3,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyMQRNKJRHQKOBCJ-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.26
Rot. Bonds10

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

3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135560921) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135560921
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCCCCc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C18H22N4O4S/c1-2-3-4-12-5-7-13(8-6-12)19-15(23)11-27-18-20-17(26)14(21-22-18)9-10-16(24)25/h5-8H,2-4,9-11H2,1H3,(H,19,23)(H,24,25)(H,20,22,26)
InChIKeyMQRNKJRHQKOBCJ-UHFFFAOYSA-N
XLogP2.26
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419165
3-{5-Oxo-3-[({[3-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]-4,5-dihydro-1,2,4-triazin-6-yl}propanoic acid
CID 135433191
3-[3-[2-(2,6-diethylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135465126
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-((4-Nitrobenzyl)thio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanoic acid
CID 86261903
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
2-[(2E)-2-[(2E)-2-[1-(4-Acetamidophenyl)ethylidene]hydrazin-1-ylidene]-4-oxo-1,3-thiazolidin-5-YL]acetic acid
CID 135927116

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135560921) is 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is CCCCc1ccc(NC(=O)CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is MQRNKJRHQKOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-2-3-4-12-5-7-13(8-6-12)19-15(23)11-27-18-20-17(26)14(21-22-18)9-10-16(24)25/h5-8H,2-4,9-11H2,1H3,(H,19,23)(H,24,25)(H,20,22,26).
What are the key properties of 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[2-(4-butylanilino)-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 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135560921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).