4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide

C22H26N6O2S — CID 62705664

IUPAC4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C22H26N6O2S/c1-3-23-21(30)16-10-12-18(13-11-16)25-20(29)15-31-22-27-26-19(28(22)4-2)14-24-17-8-6-5-7-9-17/h5-13,24H,3-4,14-15H2,1-2H3,(H,23,30)(H,25,29)
InChIKeyCQKGTOSPJBZTIH-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.39
Rot. Bonds10

About 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide

4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide (PubChem CID 62705664) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide
PubChem CID62705664
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1
InChIInChI=1S/C22H26N6O2S/c1-3-23-21(30)16-10-12-18(13-11-16)25-20(29)15-31-22-27-26-19(28(22)4-2)14-24-17-8-6-5-7-9-17/h5-13,24H,3-4,14-15H2,1-2H3,(H,23,30)(H,25,29)
InChIKeyCQKGTOSPJBZTIH-UHFFFAOYSA-N
XLogP3.39
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[4-ethyl-5-[(4-fluoroanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1132393
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-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126166343
methyl 4-[[2-[[4-ethyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1207046
N-[[4-ethyl-5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 5169637
N-[[4-ethyl-5-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 126353977
N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126176127
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]-4-methoxybenzamide
CID 2196822
N-[[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126347093
ethyl 4-[[2-[[4-ethyl-5-[(4-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3167128

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide?
The IUPAC name of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide (CID 62705664) is 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide.
What is the SMILES notation for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide?
The canonical SMILES for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide is CCNC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3)n2CC)cc1.
What is the InChIKey of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide?
The InChIKey is CQKGTOSPJBZTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-3-23-21(30)16-10-12-18(13-11-16)25-20(29)15-31-22-27-26-19(28(22)4-2)14-24-17-8-6-5-7-9-17/h5-13,24H,3-4,14-15H2,1-2H3,(H,23,30)(H,25,29).
What are the key properties of 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide?
4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide has a molecular weight of 438.56 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-ethylbenzamide is sourced from PubChem (CID 62705664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).