N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C23H26BrN5O3S — CID 1304873

IUPACN-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C
InChIInChI=1S/C23H26BrN5O3S/c1-5-29-20(12-25-22(31)16-6-8-17(32-4)9-7-16)27-28-23(29)33-13-21(30)26-19-11-10-18(24)14(2)15(19)3/h6-11H,5,12-13H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyZLXPYBFYSODHJM-UHFFFAOYSA-N
MW532.46 g/mol
LogP4.35
Rot. Bonds9

About N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 1304873) has the molecular formula C23H26BrN5O3S and a molecular weight of 532.46 g/mol. Its IUPAC name is N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID1304873
Molecular FormulaC23H26BrN5O3S
Molecular Weight532.46 g/mol
Exact Mass531.09
IUPAC NameN-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C
InChIInChI=1S/C23H26BrN5O3S/c1-5-29-20(12-25-22(31)16-6-8-17(32-4)9-7-16)27-28-23(29)33-13-21(30)26-19-11-10-18(24)14(2)15(19)3/h6-11H,5,12-13H2,1-4H3,(H,25,31)(H,26,30)
InChIKeyZLXPYBFYSODHJM-UHFFFAOYSA-N
XLogP4.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.46
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126370013
N-[[5-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 1289679
N-[[4-ethyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 2196822
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-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126356742
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126353108
N-(4-bromo-2,3-dimethylphenyl)-2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126361520
N-[[4-ethyl-5-[2-(3-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 126176654
N-[[4-ethyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4022408
N-[[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 2944982
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911935
N-[[5-[(2S)-butan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 7095949

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 1304873) is N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1C.
What is the InChIKey of N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is ZLXPYBFYSODHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O3S/c1-5-29-20(12-25-22(31)16-6-8-17(32-4)9-7-16)27-28-23(29)33-13-21(30)26-19-11-10-18(24)14(2)15(19)3/h6-11H,5,12-13H2,1-4H3,(H,25,31)(H,26,30).
What are the key properties of N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 532.46 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 1304873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).