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

C19H19N5O3S — CID 1150542

IUPACethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C19H19N5O3S/c1-3-27-18(26)14-4-6-15(7-5-14)21-16(25)12-28-19-23-22-17(24(19)2)13-8-10-20-11-9-13/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKeyXXGVEGOHLBTMHG-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.78
Rot. Bonds7

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

ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1150542) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1150542
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Nameethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C19H19N5O3S/c1-3-27-18(26)14-4-6-15(7-5-14)21-16(25)12-28-19-23-22-17(24(19)2)13-8-10-20-11-9-13/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKeyXXGVEGOHLBTMHG-UHFFFAOYSA-N
XLogP2.78
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 1150542) is ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is XXGVEGOHLBTMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-3-27-18(26)14-4-6-15(7-5-14)21-16(25)12-28-19-23-22-17(24(19)2)13-8-10-20-11-9-13/h4-11H,3,12H2,1-2H3,(H,21,25).
What are the key properties of ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1150542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).