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

C17H16N6O3S — CID 2388246

IUPACmethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C17H16N6O3S/c1-26-16(25)12-6-2-3-7-13(12)20-14(24)10-27-17-22-21-15(23(17)18)11-5-4-8-19-9-11/h2-9H,10,18H2,1H3,(H,20,24)
InChIKeyYBHLCBZSZSHMNY-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.57
Rot. Bonds6

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

methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2388246) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2388246
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Namemethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C17H16N6O3S/c1-26-16(25)12-6-2-3-7-13(12)20-14(24)10-27-17-22-21-15(23(17)18)11-5-4-8-19-9-11/h2-9H,10,18H2,1H3,(H,20,24)
InChIKeyYBHLCBZSZSHMNY-UHFFFAOYSA-N
XLogP1.57
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]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

Related Compounds

methyl 4-({5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755953
methyl 4-({5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}amino)benzoate
CID 16755954
methyl 2-{[(3H-imidazo[4,5-b]pyridin-2-ylthio)acetyl]amino}benzoate
CID 934900
Benzoic acid, 2-[2-(5-pyridin-4-yl-[1,3,4]oxadiazol-2-ylsulfanyl)acetylamino]-, methyl ester
CID 660454
methyl 2-({[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 2168969
methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
2-({[4-ethyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135448817
2-({[4-cyclohexyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)-4-quinazolinol
CID 135476861
Methyl 2-(2-pyrimidin-2-ylthioacetylamino)benzoate
CID 936506
acs.jmedchem.1c00409_ST.378
CID 145962239
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
Ethyl 4-amino-2-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 649913

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 2388246) is methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1N.
What is the InChIKey of methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YBHLCBZSZSHMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-26-16(25)12-6-2-3-7-13(12)20-14(24)10-27-17-22-21-15(23(17)18)11-5-4-8-19-9-11/h2-9H,10,18H2,1H3,(H,20,24).
What are the key properties of methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 384.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2388246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).