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

C15H15N4O4S- — CID 135777919

IUPAC3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N4O4S/c1-9-2-4-10(5-3-9)16-12(20)8-24-15-17-14(23)11(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
InChIKeyRTQBPKHIWFRASU-UHFFFAOYSA-M
MW347.38 g/mol
LogP-0.11
Rot. Bonds7

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

3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (PubChem CID 135777919) has the molecular formula C15H15N4O4S- and a molecular weight of 347.38 g/mol. Its IUPAC name is 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
PubChem CID135777919
Molecular FormulaC15H15N4O4S-
Molecular Weight347.38 g/mol
Exact Mass347.08
IUPAC Name3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate
SMILESCc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1
InChIInChI=1S/C15H16N4O4S/c1-9-2-4-10(5-3-9)16-12(20)8-24-15-17-14(23)11(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
InChIKeyRTQBPKHIWFRASU-UHFFFAOYSA-M
XLogP-0.11
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The IUPAC name of 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate (CID 135777919) is 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is Cc1ccc(NC(=O)CSc2nnc(CCC(=O)[O-])c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
The InChIKey is RTQBPKHIWFRASU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O4S/c1-9-2-4-10(5-3-9)16-12(20)8-24-15-17-14(23)11(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-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate?
3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate has a molecular weight of 347.38 g/mol, XLogP of -0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]propanoate is sourced from PubChem (CID 135777919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).