3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

C17H24N4O2 — CID 70740347

IUPAC3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc(C(C)NC(=O)c2cccc(CCC(C)(C)O)c2)n[nH]1
InChIInChI=1S/C17H24N4O2/c1-11(15-19-12(2)20-21-15)18-16(22)14-7-5-6-13(10-14)8-9-17(3,4)23/h5-7,10-11,23H,8-9H2,1-4H3,(H,18,22)(H,19,20,21)
InChIKeyBJXKRXUMEOVWSK-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.31
Rot. Bonds6

About 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 70740347) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID70740347
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCc1nc(C(C)NC(=O)c2cccc(CCC(C)(C)O)c2)n[nH]1
InChIInChI=1S/C17H24N4O2/c1-11(15-19-12(2)20-21-15)18-16(22)14-7-5-6-13(10-14)8-9-17(3,4)23/h5-7,10-11,23H,8-9H2,1-4H3,(H,18,22)(H,19,20,21)
InChIKeyBJXKRXUMEOVWSK-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

3-(azepan-1-ylmethyl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 125158325
3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 118765975
3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 70788141
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 95894287
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide
CID 95873504
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70719311
3-(1,3-dihydroisoindol-2-yl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 99998378
4-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-oxo-6-(2-phenylethyl)pyran-3-carboxamide
CID 169411131
3-(3-hydroxy-3-methylbutyl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 70763675
3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide
CID 95872723
8-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 119061171
N-(2-hydroxy-2,5-dimethylhexyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 111595875

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide (CID 70740347) is 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is Cc1nc(C(C)NC(=O)c2cccc(CCC(C)(C)O)c2)n[nH]1.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is BJXKRXUMEOVWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11(15-19-12(2)20-21-15)18-16(22)14-7-5-6-13(10-14)8-9-17(3,4)23/h5-7,10-11,23H,8-9H2,1-4H3,(H,18,22)(H,19,20,21).
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide?
3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]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 3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 70740347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).