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

C15H15N4O5S- — CID 135560890

IUPAC3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCOc1ccccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C15H16N4O5S/c1-24-11-5-3-2-4-9(11)16-12(20)8-25-15-17-14(23)10(18-19-15)6-7-13(21)22/h2-5H,6-8H2,1H3,(H,16,20)(H,21,22)(H,17,19,23)/p-1
InChIKeyZGRKTPMHCGZFHE-UHFFFAOYSA-M
MW363.38 g/mol
LogP-0.41
Rot. Bonds8

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

3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135560890) has the molecular formula C15H15N4O5S- and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135560890
Molecular FormulaC15H15N4O5S-
Molecular Weight363.38 g/mol
Exact Mass363.08
IUPAC Name3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCOc1ccccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1
InChIInChI=1S/C15H16N4O5S/c1-24-11-5-3-2-4-9(11)16-12(20)8-25-15-17-14(23)10(18-19-15)6-7-13(21)22/h2-5H,6-8H2,1H3,(H,16,20)(H,21,22)(H,17,19,23)/p-1
InChIKeyZGRKTPMHCGZFHE-UHFFFAOYSA-M
XLogP-0.41
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[6-(2-aminophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135690528
3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686430
N-(2-ethoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135466669
N-(2-methoxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135518456
3-[5-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135560925
N-(2-ethoxyphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135884034
2-[[6-[(2-chlorophenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 135844739
3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686474
N-(2-methoxy-5-nitrophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 136687765
3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135760282
3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate
CID 135560926
2-[(4-hydroxy-6-oxo-5-prop-2-enyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 846109

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135560890) is 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is COc1ccccc1NC(=O)CSc1nnc(CCC(=O)[O-])c(=O)[nH]1.
What is the InChIKey of 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is ZGRKTPMHCGZFHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O5S/c1-24-11-5-3-2-4-9(11)16-12(20)8-25-15-17-14(23)10(18-19-15)6-7-13(21)22/h2-5H,6-8H2,1H3,(H,16,20)(H,21,22)(H,17,19,23)/p-1.
What are the key properties of 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 363.38 g/mol, XLogP of -0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135560890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).