(2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide

C19H26N4O2 — CID 124848461

IUPAC(2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
SMILESCn1c(CNC(=O)[C@@](C)(O)CCc2ccccc2)nnc1C1CCC1
InChIInChI=1S/C19H26N4O2/c1-19(25,12-11-14-7-4-3-5-8-14)18(24)20-13-16-21-22-17(23(16)2)15-9-6-10-15/h3-5,7-8,15,25H,6,9-13H2,1-2H3,(H,20,24)/t19-/m0/s1
InChIKeyMXSGWCZQSOQXDG-IBGZPJMESA-N
MW342.44 g/mol
LogP2.08
Rot. Bonds7

About (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide

(2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide (PubChem CID 124848461) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
PubChem CID124848461
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide
SMILESCn1c(CNC(=O)[C@@](C)(O)CCc2ccccc2)nnc1C1CCC1
InChIInChI=1S/C19H26N4O2/c1-19(25,12-11-14-7-4-3-5-8-14)18(24)20-13-16-21-22-17(23(16)2)15-9-6-10-15/h3-5,7-8,15,25H,6,9-13H2,1-2H3,(H,20,24)/t19-/m0/s1
InChIKeyMXSGWCZQSOQXDG-IBGZPJMESA-N
XLogP2.08
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide with MolForge

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Related Compounds

N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-3-phenyl-4H-1,2-oxazole-5-carboxamide
CID 16673219
N-{cis-3-[4-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}-4-(4-fluorophenyl)butanamide
CID 91772829
N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 16677276
(4S,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498024
(4R,5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498025
(4S,5R)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498026
(4R,5R)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51498027
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 72136140
N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-(3-fluorophenyl)acetamide
CID 75455568
3-(2,4-difluorophenyl)-N-{cis-3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]cyclobutyl}propanamide
CID 91769457
3-(3,4-difluorophenyl)-N-{trans-3-[4-ethyl-5-(hydroxymethyl)-4H-1,2,4-triazol-3-yl]cyclobutyl}propanamide
CID 91782494
3-(3-fluorophenyl)-N-{trans-3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]cyclobutyl}propanamide
CID 91791157

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide?
The IUPAC name of (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide (CID 124848461) is (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide?
The canonical SMILES for (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide is Cn1c(CNC(=O)[C@@](C)(O)CCc2ccccc2)nnc1C1CCC1.
What is the InChIKey of (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide?
The InChIKey is MXSGWCZQSOQXDG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N4O2/c1-19(25,12-11-14-7-4-3-5-8-14)18(24)20-13-16-21-22-17(23(16)2)15-9-6-10-15/h3-5,7-8,15,25H,6,9-13H2,1-2H3,(H,20,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide?
(2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide has a molecular weight of 342.44 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-4-phenylbutanamide is sourced from PubChem (CID 124848461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).