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

C22H25N5O4S — CID 652372

IUPACethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C22H25N5O4S/c1-4-31-21(29)15-5-7-17(8-6-15)24-20(28)14-32-22-26-25-19(27(22)2)13-23-16-9-11-18(30-3)12-10-16/h5-12,23H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyRAAVFZMSINOOKU-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.34
Rot. Bonds10

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

ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 652372) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID652372
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Nameethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1
InChIInChI=1S/C22H25N5O4S/c1-4-31-21(29)15-5-7-17(8-6-15)24-20(28)14-32-22-26-25-19(27(22)2)13-23-16-9-11-18(30-3)12-10-16/h5-12,23H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyRAAVFZMSINOOKU-UHFFFAOYSA-N
XLogP3.34
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 652372) is ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RAAVFZMSINOOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-4-31-21(29)15-5-7-17(8-6-15)24-20(28)14-32-22-26-25-19(27(22)2)13-23-16-9-11-18(30-3)12-10-16/h5-12,23H,4,13-14H2,1-3H3,(H,24,28).
What are the key properties of ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 455.54 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(4-methoxyanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 652372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).