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

C17H24N4O2 — CID 111485159

IUPACN-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)CCC(C)(O)CNC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C17H24N4O2/c1-13(2)7-8-17(3,23)10-19-16(22)14-5-4-6-15(9-14)21-12-18-11-20-21/h4-6,9,11-13,23H,7-8,10H2,1-3H3,(H,19,22)
InChIKeySTCCQKRUFANGOG-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.18
Rot. Bonds7

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

N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide (PubChem CID 111485159) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
PubChem CID111485159
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide
SMILESCC(C)CCC(C)(O)CNC(=O)c1cccc(-n2cncn2)c1
InChIInChI=1S/C17H24N4O2/c1-13(2)7-8-17(3,23)10-19-16(22)14-5-4-6-15(9-14)21-12-18-11-20-21/h4-6,9,11-13,23H,7-8,10H2,1-3H3,(H,19,22)
InChIKeySTCCQKRUFANGOG-UHFFFAOYSA-N
XLogP2.18
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-2-methylpropyl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119630093
N-(2-ethyl-2-hydroxybutyl)-3-(1,2,4-triazol-1-yl)benzamide
CID 111483214
3-hydroxy-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 110025600
4-methyl-2-[[[3-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]pentanoic acid
CID 119252775
3-(dimethylamino)-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111485472
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119608584
N-(1-amino-2-methylpropan-2-yl)-3-(1,2,4-triazol-1-yl)benzamide;dihydrochloride
CID 119524675
3-[(dimethylamino)methyl]-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 111485450
N-(2-hydroxy-2,5-dimethylhexyl)-4-(1,2,4-triazol-4-yl)benzamide
CID 111485349
ethane;3-(1,2,4-triazol-1-yl)benzoic acid
CID 168912092
N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 111595875
3-(1,2,4-triazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;dihydrochloride
CID 120813520

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide (CID 111485159) is N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide is CC(C)CCC(C)(O)CNC(=O)c1cccc(-n2cncn2)c1.
What is the InChIKey of N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is STCCQKRUFANGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13(2)7-8-17(3,23)10-19-16(22)14-5-4-6-15(9-14)21-12-18-11-20-21/h4-6,9,11-13,23H,7-8,10H2,1-3H3,(H,19,22).
What are the key properties of N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide?
N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 316.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,5-dimethylhexyl)-3-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 111485159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).