5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide

C26H26ClN5O5 — CID 135899218

IUPAC5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide
SMILESCNCCOc1ccccc1CN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C26H26ClN5O5/c1-28-11-12-37-23-10-6-3-7-16(23)15-31(2)25(35)18-13-17(21(33)14-22(18)34)24-29-30-26(36)32(24)20-9-5-4-8-19(20)27/h3-10,13-14,28,33-34H,11-12,15H2,1-2H3,(H,30,36)
InChIKeyRCLJZTMEEJSBDN-UHFFFAOYSA-N
MW523.98 g/mol
LogP3.16
Rot. Bonds9

About 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide

5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide (PubChem CID 135899218) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide
PubChem CID135899218
Molecular FormulaC26H26ClN5O5
Molecular Weight523.98 g/mol
Exact Mass523.16
IUPAC Name5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide
SMILESCNCCOc1ccccc1CN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2Cl)c(O)cc1O
InChIInChI=1S/C26H26ClN5O5/c1-28-11-12-37-23-10-6-3-7-16(23)15-31(2)25(35)18-13-17(21(33)14-22(18)34)24-29-30-26(36)32(24)20-9-5-4-8-19(20)27/h3-10,13-14,28,33-34H,11-12,15H2,1-2H3,(H,30,36)
InChIKeyRCLJZTMEEJSBDN-UHFFFAOYSA-N
XLogP3.16
TPSA132.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chlorophenyl)methyl]-5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
CID 135899141
5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-N-[(3-fluorophenyl)methyl]-2,4-dihydroxy-N-methylbenzamide
CID 135899104
5-[2-(2-chlorophenyl)pyrazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(propan-2-ylamino)ethoxy]phenyl]methyl]benzamide
CID 135910358
2,4-dihydroxy-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-N-methyl-5-[2-(2-methylphenyl)pyrazol-3-yl]benzamide
CID 135910338
3-benzyl-N-[(2-chlorophenyl)methyl]-6-hydroxy-N-methyl-2H-indazole-5-carboxamide
CID 135693464
N-[(2-chlorophenyl)methyl]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 79532591
5-chloro-N-[2-(2-chlorophenoxy)ethyl]-2-hydroxy-N-methylbenzamide
CID 18119348
5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dimethoxybenzenesulfonyl chloride
CID 59766891
4-chloro-N-[(2-ethoxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 81230248
2-chloro-5-fluoro-N-[(2-hydroxyphenyl)methyl]-N-methylpyridine-3-carboxamide
CID 103893263
3,6-dichloro-N-[(2-methoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 35136218
3-chloro-N-[(2-chlorophenyl)methyl]-6-hydrazinyl-N-methylpyridine-2-carboxamide
CID 62241888

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide?
The IUPAC name of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide (CID 135899218) is 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide.
What is the SMILES notation for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide?
The canonical SMILES for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide is CNCCOc1ccccc1CN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2Cl)c(O)cc1O.
What is the InChIKey of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide?
The InChIKey is RCLJZTMEEJSBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-28-11-12-37-23-10-6-3-7-16(23)15-31(2)25(35)18-13-17(21(33)14-22(18)34)24-29-30-26(36)32(24)20-9-5-4-8-19(20)27/h3-10,13-14,28,33-34H,11-12,15H2,1-2H3,(H,30,36).
What are the key properties of 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide?
5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide has a molecular weight of 523.98 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-[[2-[2-(methylamino)ethoxy]phenyl]methyl]benzamide is sourced from PubChem (CID 135899218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).