methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate

C16H15N5O2S — CID 16755954

IUPACmethyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccncc3)n[nH]2)cc1
InChIInChI=1S/C16H15N5O2S/c1-23-14(22)12-2-4-13(5-3-12)18-15-19-16(21-20-15)24-10-11-6-8-17-9-7-11/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeyPTHXUNVPFOFZAM-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.02
Rot. Bonds6

About methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate

methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate (PubChem CID 16755954) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
PubChem CID16755954
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Namemethyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(SCc3ccncc3)n[nH]2)cc1
InChIInChI=1S/C16H15N5O2S/c1-23-14(22)12-2-4-13(5-3-12)18-15-19-16(21-20-15)24-10-11-6-8-17-9-7-11/h2-9H,10H2,1H3,(H2,18,19,20,21)
InChIKeyPTHXUNVPFOFZAM-UHFFFAOYSA-N
XLogP3.02
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate (CID 16755954) is methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate is COC(=O)c1ccc(Nc2nc(SCc3ccncc3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
The InChIKey is PTHXUNVPFOFZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-23-14(22)12-2-4-13(5-3-12)18-15-19-16(21-20-15)24-10-11-6-8-17-9-7-11/h2-9H,10H2,1H3,(H2,18,19,20,21).
What are the key properties of methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate?
methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate has a molecular weight of 341.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(pyridin-4-ylmethylsulfanyl)-1H-1,2,4-triazol-5-yl]amino]benzoate is sourced from PubChem (CID 16755954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).