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

C16H18N5O4S- — CID 7387833

IUPAC3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
SMILESCCc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)n2N)cc1
InChIInChI=1S/C16H19N5O4S/c1-2-10-3-5-11(6-4-10)18-13(22)9-26-16-20-19-12(7-8-14(23)24)15(25)21(16)17/h3-6H,2,7-9,17H2,1H3,(H,18,22)(H,23,24)/p-1
InChIKeyFPASDZCPMWJHOP-UHFFFAOYSA-M
MW376.42 g/mol
LogP-0.67
Rot. Bonds8

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

3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate (PubChem CID 7387833) has the molecular formula C16H18N5O4S- and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
PubChem CID7387833
Molecular FormulaC16H18N5O4S-
Molecular Weight376.42 g/mol
Exact Mass376.11
IUPAC Name3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
SMILESCCc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)n2N)cc1
InChIInChI=1S/C16H19N5O4S/c1-2-10-3-5-11(6-4-10)18-13(22)9-26-16-20-19-12(7-8-14(23)24)15(25)21(16)17/h3-6H,2,7-9,17H2,1H3,(H,18,22)(H,23,24)/p-1
InChIKeyFPASDZCPMWJHOP-UHFFFAOYSA-M
XLogP-0.67
TPSA143.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate with MolForge

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Related Compounds

3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590476
2-[[4-amino-6-[(4-chlorophenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 16803475
2-[(4-amino-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 2393833
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 18580811
3-[4-amino-3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590496
3-[4-amino-3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoic acid
CID 7590498
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7579777
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 34908844
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7196648
2-[(4-amino-6-ethyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 35759792
2-[[4-amino-6-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18580767
2-[[4-amino-6-[(4-ethoxyphenyl)methyl]-5-oxo-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 18580761

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate (CID 7387833) is 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate is CCc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)n2N)cc1.
What is the InChIKey of 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate?
The InChIKey is FPASDZCPMWJHOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N5O4S/c1-2-10-3-5-11(6-4-10)18-13(22)9-26-16-20-19-12(7-8-14(23)24)15(25)21(16)17/h3-6H,2,7-9,17H2,1H3,(H,18,22)(H,23,24)/p-1.
What are the key properties of 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate?
3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate has a molecular weight of 376.42 g/mol, XLogP of -0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 7387833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).