2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide

C28H35N5O3 — CID 18731183

IUPAC2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide
SMILESCCCCC(Oc1ccc(C)cc1C)C(=O)NCCc1nc2c(Oc3ccc(C)cc3)c(C)[nH]n2n1
InChIInChI=1S/C28H35N5O3/c1-6-7-8-24(36-23-14-11-19(3)17-20(23)4)28(34)29-16-15-25-30-27-26(21(5)31-33(27)32-25)35-22-12-9-18(2)10-13-22/h9-14,17,24,31H,6-8,15-16H2,1-5H3,(H,29,34)
InChIKeyIVGCKRKWIBAKOJ-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.38
Rot. Bonds11

About 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide

2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide (PubChem CID 18731183) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide
PubChem CID18731183
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide
SMILESCCCCC(Oc1ccc(C)cc1C)C(=O)NCCc1nc2c(Oc3ccc(C)cc3)c(C)[nH]n2n1
InChIInChI=1S/C28H35N5O3/c1-6-7-8-24(36-23-14-11-19(3)17-20(23)4)28(34)29-16-15-25-30-27-26(21(5)31-33(27)32-25)35-22-12-9-18(2)10-13-22/h9-14,17,24,31H,6-8,15-16H2,1-5H3,(H,29,34)
InChIKeyIVGCKRKWIBAKOJ-UHFFFAOYSA-N
XLogP5.38
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(6-Ethyl-7-(4-methylphenoxy)-1H-pyrazolo(1,5-b)(1,2,4)triazol-2-yl)propyl)-2-octadecyloxybenzamide
CID 22095222
6-methyl-2-(3-(4-(2-(2,4-di-tert-amylphenoxy)octaneamido)phenyl)propyl)-1H-pyrazolo(1,5-b)(1,2,4)triazole
CID 13668717
7-bromo-6-methyl-2-(3-(4-(2-(2,4-di-tert-amylphenoxy)octaneamido)phenyl)propyl)-1H-pyrazolo(1,5-b)(1,2,4)triazole
CID 13725308
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]octanamide
CID 15131557
2-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[2-[2-[[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]amino]-2-oxoethoxy]phenyl]acetamide
CID 15539186
6-ethyl-7-(4-methylphenoxy)-3-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 18339516
4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]-N-(3-methoxypropyl)benzamide
CID 18339517
N-[3-(2,4-dimethylphenoxy)propyl]-4-[[2-[4-(methanesulfonamido)phenyl]-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]oxy]benzamide
CID 18339555
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-(4-methylphenoxy)propanamide
CID 18716667
N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-4-[(6-ethyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)oxy]benzamide
CID 18716984
N-[2-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propyl]-2-(2,4-dimethylphenoxy)propanamide
CID 18724730
2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid
CID 18731192

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide (CID 18731183) is 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide is CCCCC(Oc1ccc(C)cc1C)C(=O)NCCc1nc2c(Oc3ccc(C)cc3)c(C)[nH]n2n1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide?
The InChIKey is IVGCKRKWIBAKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-6-7-8-24(36-23-14-11-19(3)17-20(23)4)28(34)29-16-15-25-30-27-26(21(5)31-33(27)32-25)35-22-12-9-18(2)10-13-22/h9-14,17,24,31H,6-8,15-16H2,1-5H3,(H,29,34).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide?
2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide has a molecular weight of 489.62 g/mol, XLogP of 5.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[2-[6-methyl-7-(4-methylphenoxy)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]ethyl]hexanamide is sourced from PubChem (CID 18731183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).