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

C16H22N4O2 — CID 70788141

IUPAC3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2cccc(CCC(C)(C)O)c2)n[nH]1
InChIInChI=1S/C16H22N4O2/c1-11-18-14(20-19-11)10-17-15(21)13-6-4-5-12(9-13)7-8-16(2,3)22/h4-6,9,22H,7-8,10H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyXXBXYDYKMMFDFD-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.75
Rot. Bonds6

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

3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 70788141) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID70788141
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CNC(=O)c2cccc(CCC(C)(C)O)c2)n[nH]1
InChIInChI=1S/C16H22N4O2/c1-11-18-14(20-19-11)10-17-15(21)13-6-4-5-12(9-13)7-8-16(2,3)22/h4-6,9,22H,7-8,10H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyXXBXYDYKMMFDFD-UHFFFAOYSA-N
XLogP1.75
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxy-3-methylbutyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 70740347
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-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 70765860
4-(3-fluorophenyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 77078604
N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70747598
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 95894287
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70719311
3-(3-hydroxy-3-methylbutyl)-N-[(3R)-3-(4-methylpiperazin-1-yl)butyl]benzamide
CID 95872723
N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70788922
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 95861904
N-(1-carbamoylcyclopentyl)-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70749423
3-(3-hydroxy-3-methylbutyl)-N-[(1R)-1-(2-hydroxyphenyl)ethyl]benzamide
CID 95873504

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 70788141) is 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CNC(=O)c2cccc(CCC(C)(C)O)c2)n[nH]1.
What is the InChIKey of 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is XXBXYDYKMMFDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11-18-14(20-19-11)10-17-15(21)13-6-4-5-12(9-13)7-8-16(2,3)22/h4-6,9,22H,7-8,10H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of 3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
3-(3-hydroxy-3-methylbutyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 302.38 g/mol, XLogP of 1.75, 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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 70788141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).