N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

C21H23N5O2S — CID 2192249

IUPACN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-3-15-9-11-17(12-10-15)23-19(27)14-29-21-25-24-18(26(21)2)13-22-20(28)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyJTCJKGRPNVMWON-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.04
Rot. Bonds8

About N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide

N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 2192249) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID2192249
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1
InChIInChI=1S/C21H23N5O2S/c1-3-15-9-11-17(12-10-15)23-19(27)14-29-21-25-24-18(26(21)2)13-22-20(28)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyJTCJKGRPNVMWON-UHFFFAOYSA-N
XLogP3.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126160181
N-[[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126168835
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584
3-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3917837
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
(2R)-N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-(4-ethylphenoxy)propanamide
CID 126161575
N-[[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
CID 126177179
N-[[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126335799
4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5138022
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 5223028
4-methyl-N-[[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2213756
methyl 4-[[2-[[5-(benzamidomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126160351

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 2192249) is N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1.
What is the InChIKey of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is JTCJKGRPNVMWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-3-15-9-11-17(12-10-15)23-19(27)14-29-21-25-24-18(26(21)2)13-22-20(28)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide?
N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 409.52 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 2192249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).