4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

C22H24N4O2 — CID 18132539

IUPAC4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1C
InChIInChI=1S/C22H24N4O2/c1-16-3-8-20(11-17(16)2)21(27)9-10-22(28)24-12-18-4-6-19(7-5-18)13-26-15-23-14-25-26/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,24,28)
InChIKeyCVCYLAVTNIAMAB-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.22
Rot. Bonds8

About 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide

4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 18132539) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID18132539
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
SMILESCc1ccc(C(=O)CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1C
InChIInChI=1S/C22H24N4O2/c1-16-3-8-20(11-17(16)2)21(27)9-10-22(28)24-12-18-4-6-19(7-5-18)13-26-15-23-14-25-26/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,24,28)
InChIKeyCVCYLAVTNIAMAB-UHFFFAOYSA-N
XLogP3.22
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylphenyl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132316
N-[(4-acetamidophenyl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 18154236
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 8944686
4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 94588492
2-[(4-methylphenyl)methylsulfanyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 18132336
4-(3,4-dimethylphenyl)-4-oxo-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]butanamide
CID 108736257
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 43038168
3-(2-oxo-1,3-thiazolidin-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 18132515
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
3-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 38755360
methyl 5-[[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]methyl]-2-methoxybenzoate
CID 27819912
N-[(4-methylphenyl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46394848

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide (CID 18132539) is 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is Cc1ccc(C(=O)CCC(=O)NCc2ccc(Cn3cncn3)cc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is CVCYLAVTNIAMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-16-3-8-20(11-17(16)2)21(27)9-10-22(28)24-12-18-4-6-19(7-5-18)13-26-15-23-14-25-26/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H,24,28).
What are the key properties of 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide?
4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 376.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-4-oxo-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 18132539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).