3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide

C18H17BrN4O3 — CID 56527807

IUPAC3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3cc(C)cc(Br)c3O)n2)cc1
InChIInChI=1S/C18H17BrN4O3/c1-10-7-13(16(24)14(19)8-10)18(25)20-9-15-21-17(23-22-15)11-3-5-12(26-2)6-4-11/h3-8,24H,9H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyCMVLHRJFKBEQJH-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.19
Rot. Bonds5

About 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide

3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide (PubChem CID 56527807) has the molecular formula C18H17BrN4O3 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
PubChem CID56527807
Molecular FormulaC18H17BrN4O3
Molecular Weight417.26 g/mol
Exact Mass416.05
IUPAC Name3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide
SMILESCOc1ccc(-c2n[nH]c(CNC(=O)c3cc(C)cc(Br)c3O)n2)cc1
InChIInChI=1S/C18H17BrN4O3/c1-10-7-13(16(24)14(19)8-10)18(25)20-9-15-21-17(23-22-15)11-3-5-12(26-2)6-4-11/h3-8,24H,9H2,1-2H3,(H,20,25)(H,21,22,23)
InChIKeyCMVLHRJFKBEQJH-UHFFFAOYSA-N
XLogP3.19
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 56524273
2-hydroxy-4-methoxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 25106894
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-6-(3-methylphenyl)-2-oxo-1H-pyridine-3-carboxamide
CID 56524024
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 56524427
5-(4-chlorophenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1H-pyrazole-4-carboxamide
CID 56527832
3,5-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 126468209
3,5-difluoro-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527800
3-bromo-N-[2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methylamino]-2-oxoethyl]benzamide
CID 56527762
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4-dipropoxybenzamide
CID 56524628
3-(dimethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4,5-dimethylbenzamide
CID 56524376
2-(2,4-dimethylphenyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-thiazole-4-carboxamide
CID 56523972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide (CID 56527807) is 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide is COc1ccc(-c2n[nH]c(CNC(=O)c3cc(C)cc(Br)c3O)n2)cc1.
What is the InChIKey of 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide?
The InChIKey is CMVLHRJFKBEQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O3/c1-10-7-13(16(24)14(19)8-10)18(25)20-9-15-21-17(23-22-15)11-3-5-12(26-2)6-4-11/h3-8,24H,9H2,1-2H3,(H,20,25)(H,21,22,23).
What are the key properties of 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide?
3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide has a molecular weight of 417.26 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-5-methylbenzamide is sourced from PubChem (CID 56527807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).