3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

C14H15N3O3S — CID 135686464

IUPAC3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1ccc(CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O3S/c1-9-2-4-10(5-3-9)8-21-14-15-13(20)11(16-17-14)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyZUDBFIPEPMSHBN-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.78
Rot. Bonds6

About 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid

3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 135686464) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
PubChem CID135686464
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid
SMILESCc1ccc(CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1
InChIInChI=1S/C14H15N3O3S/c1-9-2-4-10(5-3-9)8-21-14-15-13(20)11(16-17-14)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20)
InChIKeyZUDBFIPEPMSHBN-UHFFFAOYSA-N
XLogP1.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid (CID 135686464) is 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is Cc1ccc(CSc2nnc(CCC(=O)O)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is ZUDBFIPEPMSHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-2-4-10(5-3-9)8-21-14-15-13(20)11(16-17-14)6-7-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)(H,15,17,20).
What are the key properties of 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid?
3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methylphenyl)methylsulfanyl]-5-oxo-4H-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 135686464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).