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

C16H14N4O3S — CID 705274

IUPACmethyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc3ccccn23)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-15(22)11-5-7-12(8-6-11)17-14(21)10-24-16-19-18-13-4-2-3-9-20(13)16/h2-9H,10H2,1H3,(H,17,21)
InChIKeyRKNMTJWFJRFXMQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.25
Rot. Bonds5

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

methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 705274) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
PubChem CID705274
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Namemethyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc3ccccn23)cc1
InChIInChI=1S/C16H14N4O3S/c1-23-15(22)11-5-7-12(8-6-11)17-14(21)10-24-16-19-18-13-4-2-3-9-20(13)16/h2-9H,10H2,1H3,(H,17,21)
InChIKeyRKNMTJWFJRFXMQ-UHFFFAOYSA-N
XLogP2.25
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528
N-[4-(difluoromethoxy)phenyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2613279
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021355
methyl 4-[[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7878626
methyl 4-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7730915
methyl 4-[[2-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 23854147
methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2012499
methyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 15627151
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
methyl 4-[[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 979043
methyl 4-[[2-[(6-phenyl-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 30603325

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate (CID 705274) is methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc3ccccn23)cc1.
What is the InChIKey of methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is RKNMTJWFJRFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-15(22)11-5-7-12(8-6-11)17-14(21)10-24-16-19-18-13-4-2-3-9-20(13)16/h2-9H,10H2,1H3,(H,17,21).
What are the key properties of methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 342.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 705274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).