4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one

C24H27N5O2 — CID 110230701

IUPAC4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ncn[nH]2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C24H27N5O2/c1-3-28-12-13-29(24(31)22-25-16-26-27-22)15-20(23(28)30)14-19-6-4-5-7-21(19)18-10-8-17(2)9-11-18/h4-11,16,20H,3,12-15H2,1-2H3,(H,25,26,27)
InChIKeyKXLBAWYHRCWDNC-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.94
Rot. Bonds5

About 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one

4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one (PubChem CID 110230701) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
PubChem CID110230701
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
SMILESCCN1CCN(C(=O)c2ncn[nH]2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O
InChIInChI=1S/C24H27N5O2/c1-3-28-12-13-29(24(31)22-25-16-26-27-22)15-20(23(28)30)14-19-6-4-5-7-21(19)18-10-8-17(2)9-11-18/h4-11,16,20H,3,12-15H2,1-2H3,(H,25,26,27)
InChIKeyKXLBAWYHRCWDNC-UHFFFAOYSA-N
XLogP2.94
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one with MolForge

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Related Compounds

1-(2-aminoacetyl)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110123369
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
CID 132779004
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-ethyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230228
(6S)-4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methyltriazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 92591558
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-4-propyl-1,4-diazepan-5-one
CID 92587200
6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1-methylpyrazole-3-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 110230718
3-[4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-5-oxo-1,4-diazepan-1-yl]propanamide
CID 110091708
1-(1H-imidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 155983803
(6S)-4-ethyl-6-[(2-phenylphenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 92591610
6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230248
(6R)-6-[(2-phenylphenyl)methyl]-4-propyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 92587217
1-(1H-imidazole-2-carbonyl)-4-propyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110123413

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one (CID 110230701) is 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one is CCN1CCN(C(=O)c2ncn[nH]2)CC(Cc2ccccc2-c2ccc(C)cc2)C1=O.
What is the InChIKey of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
The InChIKey is KXLBAWYHRCWDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-3-28-12-13-29(24(31)22-25-16-26-27-22)15-20(23(28)30)14-19-6-4-5-7-21(19)18-10-8-17(2)9-11-18/h4-11,16,20H,3,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one?
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one has a molecular weight of 417.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 110230701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).