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

C14H12ClN4O4S- — CID 135686430

IUPAC3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESO=C([O-])CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H13ClN4O4S/c15-8-2-1-3-9(6-8)16-11(20)7-24-14-17-13(23)10(18-19-14)4-5-12(21)22/h1-3,6H,4-5,7H2,(H,16,20)(H,21,22)(H,17,19,23)/p-1
InChIKeyNQDNBGLXJWWWCH-UHFFFAOYSA-M
MW367.79 g/mol
LogP0.23
Rot. Bonds7

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

3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135686430) has the molecular formula C14H12ClN4O4S- and a molecular weight of 367.79 g/mol. Its IUPAC name is 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135686430
Molecular FormulaC14H12ClN4O4S-
Molecular Weight367.79 g/mol
Exact Mass367.03
IUPAC Name3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESO=C([O-])CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O
InChIInChI=1S/C14H13ClN4O4S/c15-8-2-1-3-9(6-8)16-11(20)7-24-14-17-13(23)10(18-19-14)4-5-12(21)22/h1-3,6H,4-5,7H2,(H,16,20)(H,21,22)(H,17,19,23)/p-1
InChIKeyNQDNBGLXJWWWCH-UHFFFAOYSA-M
XLogP0.23
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135560890
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
N-(3-chlorophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40738422
3-[5-oxo-3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135760282
N-(3-acetamidophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135490028
N-(3,5-dichlorophenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996925
3-[5-oxo-3-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanyl-4H-1,2,4-triazin-6-yl]propanoate
CID 135560926
N-(3-chlorophenyl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 166597010
3-[3-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135793989
3-[4-amino-3-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-1,2,4-triazin-6-yl]propanoate
CID 7590476
2-[[5-(4-butylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 27622150
3-[3-[(2-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
CID 135686474

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135686430) is 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is O=C([O-])CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]c1=O.
What is the InChIKey of 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is NQDNBGLXJWWWCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13ClN4O4S/c15-8-2-1-3-9(6-8)16-11(20)7-24-14-17-13(23)10(18-19-14)4-5-12(21)22/h1-3,6H,4-5,7H2,(H,16,20)(H,21,22)(H,17,19,23)/p-1.
What are the key properties of 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 367.79 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135686430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).