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

C22H23N5O4S — CID 126160351

IUPACmethyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H23N5O4S/c1-3-27-18(13-23-20(29)15-7-5-4-6-8-15)25-26-22(27)32-14-19(28)24-17-11-9-16(10-12-17)21(30)31-2/h4-12H,3,13-14H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyNQFLGDACNIEWHU-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.75
Rot. Bonds9

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

methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 126160351) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID126160351
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Namemethyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H23N5O4S/c1-3-27-18(13-23-20(29)15-7-5-4-6-8-15)25-26-22(27)32-14-19(28)24-17-11-9-16(10-12-17)21(30)31-2/h4-12H,3,13-14H2,1-2H3,(H,23,29)(H,24,28)
InChIKeyNQFLGDACNIEWHU-UHFFFAOYSA-N
XLogP2.75
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

methyl 4-[[2-[[4-ethyl-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3268969
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
methyl 4-[[2-[[5-[[(3,4-dichlorobenzoyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126370579
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166343
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 2196822
4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide
CID 62705664
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5169637
methyl 4-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207046
propyl 3-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5245437
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347093
N-[[4-ethyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126163917
N-[[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126353977

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 126160351) is methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is NQFLGDACNIEWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-3-27-18(13-23-20(29)15-7-5-4-6-8-15)25-26-22(27)32-14-19(28)24-17-11-9-16(10-12-17)21(30)31-2/h4-12H,3,13-14H2,1-2H3,(H,23,29)(H,24,28).
What are the key properties of methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 453.52 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 126160351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).