N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide

C18H26N4O2 — CID 110021503

IUPACN-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCCC(CC)(CCO)CNC(=O)c1ccc(-c2ncn(C)n2)cc1
InChIInChI=1S/C18H26N4O2/c1-4-18(5-2,10-11-23)12-19-17(24)15-8-6-14(7-9-15)16-20-13-22(3)21-16/h6-9,13,23H,4-5,10-12H2,1-3H3,(H,19,24)
InChIKeyCMLIYXBERGHFNI-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.40
Rot. Bonds8

About N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide

N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 110021503) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
PubChem CID110021503
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC NameN-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCCC(CC)(CCO)CNC(=O)c1ccc(-c2ncn(C)n2)cc1
InChIInChI=1S/C18H26N4O2/c1-4-18(5-2,10-11-23)12-19-17(24)15-8-6-14(7-9-15)16-20-13-22(3)21-16/h6-9,13,23H,4-5,10-12H2,1-3H3,(H,19,24)
InChIKeyCMLIYXBERGHFNI-UHFFFAOYSA-N
XLogP2.40
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxypropyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110020251
N-(2-cyclopropyl-2-hydroxyethyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021591
N-(2-hydroxy-2-pyridin-4-ylethyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021673
4-acetyl-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 75504194
N-[2-(hydroxymethyl)cyclohexyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021776
N-cyclopropyl-N-(2-hydroxyethyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021729
N-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110021549
N-(1-ethyl-6-oxo-3-pyridinyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 136521739
4-(1-methyl-1,2,4-triazol-3-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
CID 136521772
N-[2-(chloromethyl)-2-ethylbutyl]-4-hydroxybenzamide
CID 106253561
4-chloro-N-[2-ethyl-4-methyl-2-(2-methylpropyl)pentyl]benzamide
CID 123692318
4-(difluoromethylsulfanyl)-N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 75477317

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide (CID 110021503) is N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide is CCC(CC)(CCO)CNC(=O)c1ccc(-c2ncn(C)n2)cc1.
What is the InChIKey of N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is CMLIYXBERGHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-4-18(5-2,10-11-23)12-19-17(24)15-8-6-14(7-9-15)16-20-13-22(3)21-16/h6-9,13,23H,4-5,10-12H2,1-3H3,(H,19,24).
What are the key properties of N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide?
N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 330.43 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-4-hydroxybutyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 110021503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).