N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

C19H23N5O — CID 110617839

IUPACN-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESCC(C)(C)CCCNC(=O)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C19H23N5O/c1-19(2,3)10-4-11-20-17(25)15-8-6-14(7-9-15)16-22-23-18-21-12-5-13-24(16)18/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,25)
InChIKeyAGCXFNOQEAWHOV-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.35
Rot. Bonds5

About N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (PubChem CID 110617839) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
PubChem CID110617839
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC NameN-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESCC(C)(C)CCCNC(=O)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C19H23N5O/c1-19(2,3)10-4-11-20-17(25)15-8-6-14(7-9-15)16-22-23-18-21-12-5-13-24(16)18/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,25)
InChIKeyAGCXFNOQEAWHOV-UHFFFAOYSA-N
XLogP3.35
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618114
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618549
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110427025
N-(2-ethylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300421
N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618449
N-(4-fluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300429
N-(3-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300468
N-[(2-oxo-1H-quinolin-3-yl)methyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110413329
N-(2,4-difluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300473
N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide
CID 110617789
N-(4,4-dimethylpentyl)pyrimidine-5-carboxamide
CID 130266298
N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 68891384

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The IUPAC name of N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (CID 110617839) is N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is CC(C)(C)CCCNC(=O)c1ccc(-c2nnc3ncccn23)cc1.
What is the InChIKey of N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The InChIKey is AGCXFNOQEAWHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-19(2,3)10-4-11-20-17(25)15-8-6-14(7-9-15)16-22-23-18-21-12-5-13-24(16)18/h5-9,12-13H,4,10-11H2,1-3H3,(H,20,25).
What are the key properties of N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide has a molecular weight of 337.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 110617839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).