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

C21H22N4O4S — CID 1304072

IUPACethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-28-20(27)15-9-11-16(12-10-15)22-19(26)14-30-21-24-23-18(25(21)2)13-29-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyTZNPQGWBXPPFNV-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.30
Rot. Bonds9

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

ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1304072) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1304072
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1
InChIInChI=1S/C21H22N4O4S/c1-3-28-20(27)15-9-11-16(12-10-15)22-19(26)14-30-21-24-23-18(25(21)2)13-29-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyTZNPQGWBXPPFNV-UHFFFAOYSA-N
XLogP3.30
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-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

Related Compounds

N-(4-(Benzyloxy)PH)-2-((4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 662233
2-({4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 665419
3-[[2-[[4-Ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester
CID 644469
2-[[5-[(2,4-Dimethylanilino)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 648696
2-{2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid methyl ester
CID 650444
N-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 653650
methyl 3-{[({4-ethyl-5-[(3-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CID 655111
3-[2-(4-Ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 655713
ethyl 4-({[(5-cyclohexyl-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate
CID 1140116
{[5-[4-(benzoylamino)phenyl]-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 1156481
3-[[2-[[4-Ethyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid
CID 1303882
methyl 3-[({[4-ethyl-5-(4-methoxybenzyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CID 2215171

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1304072) is ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is TZNPQGWBXPPFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-28-20(27)15-9-11-16(12-10-15)22-19(26)14-30-21-24-23-18(25(21)2)13-29-17-7-5-4-6-8-17/h4-12H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 426.50 g/mol, XLogP of 3.30, 9 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-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1304072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).