N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C18H26N4O2 — CID 111595875

IUPACN-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(-c2cccc(C(=O)NCC(C)(O)CCC(C)C)c2)n[nH]1
InChIInChI=1S/C18H26N4O2/c1-12(2)8-9-18(4,24)11-19-17(23)15-7-5-6-14(10-15)16-20-13(3)21-22-16/h5-7,10,12,24H,8-9,11H2,1-4H3,(H,19,23)(H,20,21,22)
InChIKeyDKWIFYXIMODBIH-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.70
Rot. Bonds7

About N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 111595875) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID111595875
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC NameN-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(-c2cccc(C(=O)NCC(C)(O)CCC(C)C)c2)n[nH]1
InChIInChI=1S/C18H26N4O2/c1-12(2)8-9-18(4,24)11-19-17(23)15-7-5-6-14(10-15)16-20-13(3)21-22-16/h5-7,10,12,24H,8-9,11H2,1-4H3,(H,19,23)(H,20,21,22)
InChIKeyDKWIFYXIMODBIH-UHFFFAOYSA-N
XLogP2.70
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 111831347
3-hydroxy-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 110025600
N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95971468
3-(dimethylamino)-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111485472
3-[(dimethylamino)methyl]-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111485450
methyl 2-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]amino]oxyacetate
CID 167909307
N-(2-hydroxy-1-phenylethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 110001357
N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 111485159
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 71930144
N-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95971466
N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485416
5-(furan-2-yl)-N-(2-hydroxy-2,5-dimethylhexyl)-1H-pyrazole-3-carboxamide
CID 111485372

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 111595875) is N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is Cc1nc(-c2cccc(C(=O)NCC(C)(O)CCC(C)C)c2)n[nH]1.
What is the InChIKey of N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is DKWIFYXIMODBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-12(2)8-9-18(4,24)11-19-17(23)15-7-5-6-14(10-15)16-20-13(3)21-22-16/h5-7,10,12,24H,8-9,11H2,1-4H3,(H,19,23)(H,20,21,22).
What are the key properties of N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 330.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 111595875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).