methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate

C14H12N4O2S — CID 62850719

IUPACmethyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(Sc2nnc3ccccn23)c(N)c1
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)9-5-6-11(10(15)8-9)21-14-17-16-12-4-2-3-7-18(12)14/h2-8H,15H2,1H3
InChIKeyDCLTWOXDPKWPFZ-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.25
Rot. Bonds3

About methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate

methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate (PubChem CID 62850719) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
PubChem CID62850719
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Namemethyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(Sc2nnc3ccccn23)c(N)c1
InChIInChI=1S/C14H12N4O2S/c1-20-13(19)9-5-6-11(10(15)8-9)21-14-17-16-12-4-2-3-7-18(12)14/h2-8H,15H2,1H3
InChIKeyDCLTWOXDPKWPFZ-UHFFFAOYSA-N
XLogP2.25
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate with MolForge

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Related Compounds

methyl 3-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 55198840
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
CID 705274
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 55023570
1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 60678710
2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid
CID 83207534
methyl 3-amino-4-(2,4-difluorophenyl)sulfanylbenzoate
CID 61307929
2-methyl-5-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)aniline
CID 55132687
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
dimethyl 5-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2325593
3-methoxy-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoic acid
CID 103224283

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate?
The IUPAC name of methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate (CID 62850719) is methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate?
The canonical SMILES for methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate is COC(=O)c1ccc(Sc2nnc3ccccn23)c(N)c1.
What is the InChIKey of methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate?
The InChIKey is DCLTWOXDPKWPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-20-13(19)9-5-6-11(10(15)8-9)21-14-17-16-12-4-2-3-7-18(12)14/h2-8H,15H2,1H3.
What are the key properties of methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate?
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate has a molecular weight of 300.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate is sourced from PubChem (CID 62850719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).