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

C15H12N4O2S2 — CID 66560886

IUPACmethyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C15H12N4O2S2/c1-21-14(20)11-6-2-3-7-12(11)22-23-15-17-13(18-19-15)10-5-4-8-16-9-10/h2-9H,1H3,(H,17,18,19)
InChIKeyACFKPKLWNGKLRZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.45
Rot. Bonds5

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

methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate (PubChem CID 66560886) has the molecular formula C15H12N4O2S2 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate
PubChem CID66560886
Molecular FormulaC15H12N4O2S2
Molecular Weight344.42 g/mol
Exact Mass344.04
IUPAC Namemethyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate
SMILESCOC(=O)c1ccccc1SSc1n[nH]c(-c2cccnc2)n1
InChIInChI=1S/C15H12N4O2S2/c1-21-14(20)11-6-2-3-7-12(11)22-23-15-17-13(18-19-15)10-5-4-8-16-9-10/h2-9H,1H3,(H,17,18,19)
InChIKeyACFKPKLWNGKLRZ-UHFFFAOYSA-N
XLogP3.45
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

methyl 2-[[2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1147212
3-[3-[2-anthracen-9-yl-1-(2-methoxyethoxy)ethenyl]sulfanyl-1H-1,2,4-triazol-5-yl]pyridine
CID 172711038
N-naphthalen-1-yl-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3166884
2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 166224516
methyl 3-fluoro-2-pyridin-3-ylpyridine-4-carboxylate
CID 46317589
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole
CID 2748790
methyl 3-pyridin-3-ylpyridine-4-carboxylate
CID 46317485
N-(2,6-dimethylphenyl)-2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3536533
methyl 2-pyridin-3-ylquinazoline-8-carboxylate
CID 58154662
5-phenyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)disulfanyl]-1H-1,2,4-triazole;dihydrate
CID 139081051
methyl 2-(1,3-benzothiazol-2-yldisulfanyl)benzoate
CID 154095948
3-[3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]pyridine
CID 71888166

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate?
The IUPAC name of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate (CID 66560886) is methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate.
What is the SMILES notation for methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate?
The canonical SMILES for methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate is COC(=O)c1ccccc1SSc1n[nH]c(-c2cccnc2)n1.
What is the InChIKey of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate?
The InChIKey is ACFKPKLWNGKLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S2/c1-21-14(20)11-6-2-3-7-12(11)22-23-15-17-13(18-19-15)10-5-4-8-16-9-10/h2-9H,1H3,(H,17,18,19).
What are the key properties of methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate?
methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate has a molecular weight of 344.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)disulfanyl]benzoate is sourced from PubChem (CID 66560886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).