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

C17H16N6O3S — CID 2012499

IUPACmethyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1
InChIInChI=1S/C17H16N6O3S/c1-26-16(25)11-4-6-13(7-5-11)20-14(24)10-27-17-22-21-15(23(17)18)12-3-2-8-19-9-12/h2-9H,10,18H2,1H3,(H,20,24)
InChIKeyCPYIIKKCQTZLMI-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.57
Rot. Bonds6

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

methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 2012499) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID2012499
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Namemethyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1
InChIInChI=1S/C17H16N6O3S/c1-26-16(25)11-4-6-13(7-5-11)20-14(24)10-27-17-22-21-15(23(17)18)12-3-2-8-19-9-12/h2-9H,10,18H2,1H3,(H,20,24)
InChIKeyCPYIIKKCQTZLMI-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 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2388243
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 2390538
methyl 4-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1071137
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 9408192
4-[[2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 4596866
methyl 4-[[2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 18561047
methyl 4-[[2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1021355
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9408124
ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7579576
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 9408203
N-(4-acetylphenyl)-2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7590628
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7992885

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 2012499) is methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1.
What is the InChIKey of methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is CPYIIKKCQTZLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-26-16(25)11-4-6-13(7-5-11)20-14(24)10-27-17-22-21-15(23(17)18)12-3-2-8-19-9-12/h2-9H,10,18H2,1H3,(H,20,24).
What are the key properties of methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 4-[[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 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 2012499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).