4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid

C19H17N3O3S — CID 136923064

IUPAC4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)[nH]c2=O)cc1C
InChIInChI=1S/C19H17N3O3S/c1-11-3-6-15(9-12(11)2)16-17(23)20-19(22-21-16)26-10-13-4-7-14(8-5-13)18(24)25/h3-9H,10H2,1-2H3,(H,24,25)(H,20,22,23)
InChIKeyMNVVDRUKNAHALV-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.44
Rot. Bonds5

About 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid

4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid (PubChem CID 136923064) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid
PubChem CID136923064
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)[nH]c2=O)cc1C
InChIInChI=1S/C19H17N3O3S/c1-11-3-6-15(9-12(11)2)16-17(23)20-19(22-21-16)26-10-13-4-7-14(8-5-13)18(24)25/h3-9H,10H2,1-2H3,(H,24,25)(H,20,22,23)
InChIKeyMNVVDRUKNAHALV-UHFFFAOYSA-N
XLogP3.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629949
3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
CID 136923244
6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135431162
N-(2,5-dimethylphenyl)-2-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135877276
3-[(3-methoxyphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687810
4-[[4-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 2076209
4-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 66622080
N-(4-chlorophenyl)-4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]benzamide
CID 135669314
4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 135669319
2-[[6-(4-hydroxyphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 135777311
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
4-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 933498

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid (CID 136923064) is 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid is Cc1ccc(-c2nnc(SCc3ccc(C(=O)O)cc3)[nH]c2=O)cc1C.
What is the InChIKey of 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid?
The InChIKey is MNVVDRUKNAHALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-11-3-6-15(9-12(11)2)16-17(23)20-19(22-21-16)26-10-13-4-7-14(8-5-13)18(24)25/h3-9H,10H2,1-2H3,(H,24,25)(H,20,22,23).
What are the key properties of 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid?
4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid has a molecular weight of 367.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,4-dimethylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 136923064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).