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

C18H17N5O3S — CID 646407

IUPACmethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C18H17N5O3S/c1-23-16(12-7-9-19-10-8-12)21-22-18(23)27-11-15(24)20-14-5-3-13(4-6-14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyANBKMKSYOSGMIV-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.39
Rot. Bonds6

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

methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 646407) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID646407
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Namemethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C18H17N5O3S/c1-23-16(12-7-9-19-10-8-12)21-22-18(23)27-11-15(24)20-14-5-3-13(4-6-14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyANBKMKSYOSGMIV-UHFFFAOYSA-N
XLogP2.39
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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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 4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetyl]amino]benzoate
CID 3795763
ME 4-((((4-Ethyl-5-(2-thienyl)-4H-1,2,4-triazol-3-YL)thio)acetyl)amino)benzoate
CID 663094
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
ethyl 4-({[(4-allyl-5-thien-2-yl-4H-1,2,4-triazol-3-yl)thio]acetyl}amino)benzoate
CID 1044857
methyl 4-[({[1-(2-phenylethyl)-1H-imidazol-2-yl]thio}acetyl)amino]benzoate
CID 1318941
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
methyl 2-[({[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 1206622
4-[[2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 1299194
Methyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2388246
ethyl 4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoate
CID 648695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 646407) is methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1.
What is the InChIKey of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ANBKMKSYOSGMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-23-16(12-7-9-19-10-8-12)21-22-18(23)27-11-15(24)20-14-5-3-13(4-6-14)17(25)26-2/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 383.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 646407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).