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

C18H17N5O3S — CID 159421337

IUPACmethyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C18H17N5O3S/c1-26-17(25)15-7-3-2-5-12(15)9-14(24)11-27-18-22-21-16(23(18)19)13-6-4-8-20-10-13/h2-8,10H,9,11,19H2,1H3
InChIKeyLPUPROWHBCNKKQ-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.74
Rot. Bonds7

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

methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate (PubChem CID 159421337) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate
PubChem CID159421337
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Namemethyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate
SMILESCOC(=O)c1ccccc1CC(=O)CSc1nnc(-c2cccnc2)n1N
InChIInChI=1S/C18H17N5O3S/c1-26-17(25)15-7-3-2-5-12(15)9-14(24)11-27-18-22-21-16(23(18)19)13-6-4-8-20-10-13/h2-8,10H,9,11,19H2,1H3
InChIKeyLPUPROWHBCNKKQ-UHFFFAOYSA-N
XLogP1.74
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
4-[2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 646407
Methyl 4-[2-(4-amino-5-(4-pyridyl)-1,2,4-triazol-3-ylthio)acetylamino]benzoate
CID 662998
ethyl 4-[({[5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoate
CID 1241962
methyl 2-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1211139
3-[2-(4-Ethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 646720
3-[2-(4-Propyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648067
3-[2-(4-Methyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 652613
2-[[1-oxo-2-[[5-(3-pyridinyl)-1H-1,2,4-triazol-3-yl]thio]ethyl]amino]benzoic acid methyl ester
CID 1147212
Methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2118205
3-{2-[4-(3-Methoxy-propyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid ethyl ester
CID 647075
3-{2-[4-(3-Methoxy-propyl)-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid methyl ester
CID 653476

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate?
The IUPAC name of methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate (CID 159421337) is methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate.
What is the SMILES notation for methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate?
The canonical SMILES for methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate is COC(=O)c1ccccc1CC(=O)CSc1nnc(-c2cccnc2)n1N.
What is the InChIKey of methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate?
The InChIKey is LPUPROWHBCNKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-26-17(25)15-7-3-2-5-12(15)9-14(24)11-27-18-22-21-16(23(18)19)13-6-4-8-20-10-13/h2-8,10H,9,11,19H2,1H3.
What are the key properties of methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate?
methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate has a molecular weight of 383.43 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropyl]benzoate is sourced from PubChem (CID 159421337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).