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

C17H24N4O2 — CID 111831347

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(-c2cccc(C(=O)NCC(C)(C)CC(C)O)c2)n[nH]1
InChIInChI=1S/C17H24N4O2/c1-11(22)9-17(3,4)10-18-16(23)14-7-5-6-13(8-14)15-19-12(2)20-21-15/h5-8,11,22H,9-10H2,1-4H3,(H,18,23)(H,19,20,21)
InChIKeyGYIMPTXPWQPJTA-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.31
Rot. Bonds6

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

N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 111831347) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID111831347
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(-c2cccc(C(=O)NCC(C)(C)CC(C)O)c2)n[nH]1
InChIInChI=1S/C17H24N4O2/c1-11(22)9-17(3,4)10-18-16(23)14-7-5-6-13(8-14)15-19-12(2)20-21-15/h5-8,11,22H,9-10H2,1-4H3,(H,18,23)(H,19,20,21)
InChIKeyGYIMPTXPWQPJTA-UHFFFAOYSA-N
XLogP2.31
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 111595875
N-[(2S)-4-methylsulfanylbutan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95971468
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 71930144
N-(4-hydroxy-2,2-dimethylpentyl)-4-phenylbenzamide
CID 111480227
N-(4-hydroxy-2,2-dimethylpentyl)quinoline-6-carboxamide
CID 111480649
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-[(2S)-1-anilino-1-oxopropan-2-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 95971466
N-cyclobutyloxy-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 166216124
N-(4-hydroxy-2,2-dimethylpentyl)-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 111480659
4-N-(4-hydroxy-2,2-dimethylpentyl)benzene-1,4-dicarboxamide
CID 111520130
N-(4-hydroxy-2,2-dimethylpentyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 111480109

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 111831347) is N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is Cc1nc(-c2cccc(C(=O)NCC(C)(C)CC(C)O)c2)n[nH]1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is GYIMPTXPWQPJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11(22)9-17(3,4)10-18-16(23)14-7-5-6-13(8-14)15-19-12(2)20-21-15/h5-8,11,22H,9-10H2,1-4H3,(H,18,23)(H,19,20,21).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 316.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 111831347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).