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

C19H19N5O3S — CID 652613

IUPACethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C19H19N5O3S/c1-3-27-18(26)13-6-4-8-15(10-13)21-16(25)12-28-19-23-22-17(24(19)2)14-7-5-9-20-11-14/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKeySZWBMNYQCLCRAU-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.78
Rot. Bonds7

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

ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 652613) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID652613
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Nameethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1
InChIInChI=1S/C19H19N5O3S/c1-3-27-18(26)13-6-4-8-15(10-13)21-16(25)12-28-19-23-22-17(24(19)2)14-7-5-9-20-11-14/h4-11H,3,12H2,1-2H3,(H,21,25)
InChIKeySZWBMNYQCLCRAU-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 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 652613) is ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1.
What is the InChIKey of ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is SZWBMNYQCLCRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-3-27-18(26)13-6-4-8-15(10-13)21-16(25)12-28-19-23-22-17(24(19)2)14-7-5-9-20-11-14/h4-11H,3,12H2,1-2H3,(H,21,25).
What are the key properties of ethyl 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(4-methyl-5-pyridin-3-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 3-[[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 652613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).