ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate

C16H15N5O4S — CID 135731968

IUPACethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)ccn12
InChIInChI=1S/C16H15N5O4S/c1-2-25-14(24)10-5-3-4-6-11(10)17-13(23)9-26-16-20-19-15-18-12(22)7-8-21(15)16/h3-8H,2,9H2,1H3,(H,17,23)(H,18,19,22)
InChIKeyACBBWZOXDXHOQI-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.33
Rot. Bonds6

About ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 135731968) has the molecular formula C16H15N5O4S and a molecular weight of 373.39 g/mol. Its IUPAC name is ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID135731968
Molecular FormulaC16H15N5O4S
Molecular Weight373.39 g/mol
Exact Mass373.08
IUPAC Nameethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)ccn12
InChIInChI=1S/C16H15N5O4S/c1-2-25-14(24)10-5-3-4-6-11(10)17-13(23)9-26-16-20-19-15-18-12(22)7-8-21(15)16/h3-8H,2,9H2,1H3,(H,17,23)(H,18,19,22)
InChIKeyACBBWZOXDXHOQI-UHFFFAOYSA-N
XLogP1.33
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(7-oxo-5-propan-2-yl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 136637111
N-(2,3-dimethylphenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135731959
N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 135731963
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788630
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
ethyl 2-[[2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 2558994
ethyl 2-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2623132
ethyl 2-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7579576
ethyl 2-[[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 2063087
methyl 2-[[2-[(6-methyl-7-oxo-8H-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135870189
ethyl 2-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135451716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 135731968) is ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc2[nH]c(=O)ccn12.
What is the InChIKey of ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ACBBWZOXDXHOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S/c1-2-25-14(24)10-5-3-4-6-11(10)17-13(23)9-26-16-20-19-15-18-12(22)7-8-21(15)16/h3-8H,2,9H2,1H3,(H,17,23)(H,18,19,22).
What are the key properties of ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 373.39 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 135731968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).