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

C20H21N5O3S — CID 646720

IUPACethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)c1
InChIInChI=1S/C20H21N5O3S/c1-3-25-18(15-8-6-10-21-12-15)23-24-20(25)29-13-17(26)22-16-9-5-7-14(11-16)19(27)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyCFLLQWJEQUQDJC-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.27
Rot. Bonds8

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

ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 646720) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID646720
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Nameethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)c1
InChIInChI=1S/C20H21N5O3S/c1-3-25-18(15-8-6-10-21-12-15)23-24-20(25)29-13-17(26)22-16-9-5-7-14(11-16)19(27)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26)
InChIKeyCFLLQWJEQUQDJC-UHFFFAOYSA-N
XLogP3.27
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 646720) is ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CC)c1.
What is the InChIKey of ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is CFLLQWJEQUQDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-3-25-18(15-8-6-10-21-12-15)23-24-20(25)29-13-17(26)22-16-9-5-7-14(11-16)19(27)28-4-2/h5-12H,3-4,13H2,1-2H3,(H,22,26).
What are the key properties of ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 411.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 646720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).