4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid

C19H17N3O4S — CID 136923357

IUPAC4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H17N3O4S/c23-17-16(12-13-4-2-1-3-5-13)21-22-19(20-17)27-11-10-26-15-8-6-14(7-9-15)18(24)25/h1-9H,10-12H2,(H,24,25)(H,20,22,23)
InChIKeyBYSBXLDRECBBMR-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.62
Rot. Bonds8

About 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid

4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid (PubChem CID 136923357) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
PubChem CID136923357
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H17N3O4S/c23-17-16(12-13-4-2-1-3-5-13)21-22-19(20-17)27-11-10-26-15-8-6-14(7-9-15)18(24)25/h1-9H,10-12H2,(H,24,25)(H,20,22,23)
InChIKeyBYSBXLDRECBBMR-UHFFFAOYSA-N
XLogP2.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135656487
4-[2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]ethoxy]benzoic acid
CID 136923342
4-[3-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propoxy]benzoic acid
CID 136923374
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
5-benzyl-4-methyl-2-(2-phenoxyethylsulfanyl)-1H-pyrimidin-6-one
CID 135413886
3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
CID 136923271
4-[2-(2H-tetrazol-5-ylsulfanyl)ethoxy]benzoic acid
CID 28916149
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687724

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid (CID 136923357) is 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid is O=C(O)c1ccc(OCCSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid?
The InChIKey is BYSBXLDRECBBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-17-16(12-13-4-2-1-3-5-13)21-22-19(20-17)27-11-10-26-15-8-6-14(7-9-15)18(24)25/h1-9H,10-12H2,(H,24,25)(H,20,22,23).
What are the key properties of 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid?
4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid is sourced from PubChem (CID 136923357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).