3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide

C26H32N4O — CID 121346230

IUPAC3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(-c3ccc(CC(C)C)cc3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H32N4O/c1-17(2)15-20-6-8-21(9-7-20)26-29-28-24(30(26)22-10-11-22)13-14-25(31)27-23-12-5-18(3)16-19(23)4/h5-9,12,16-17,22H,10-11,13-15H2,1-4H3,(H,27,31)
InChIKeyZZTUGIVZKAXQBI-UHFFFAOYSA-N
MW416.57 g/mol
LogP5.67
Rot. Bonds8

About 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide

3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide (PubChem CID 121346230) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
PubChem CID121346230
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(-c3ccc(CC(C)C)cc3)n2C2CC2)c(C)c1
InChIInChI=1S/C26H32N4O/c1-17(2)15-20-6-8-21(9-7-20)26-29-28-24(30(26)22-10-11-22)13-14-25(31)27-23-12-5-18(3)16-19(23)4/h5-9,12,16-17,22H,10-11,13-15H2,1-4H3,(H,27,31)
InChIKeyZZTUGIVZKAXQBI-UHFFFAOYSA-N
XLogP5.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(2-Cyclohexylethyl)-4-Ethyl-1,2,4-Triazol-3-Yl]-N-Naphthalen-1-Yl-Propanamide
CID 118704903
(3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide
CID 121345502
2,2-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 8502902
1-cycloheptyl-1-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10741994
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345920
(3R,4S)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-methylpiperidine-3-carboxamide
CID 121346140
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121346222
N-(2,4-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995142

Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide (CID 121346230) is 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)CCc2nnc(-c3ccc(CC(C)C)cc3)n2C2CC2)c(C)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is ZZTUGIVZKAXQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-17(2)15-20-6-8-21(9-7-20)26-29-28-24(30(26)22-10-11-22)13-14-25(31)27-23-12-5-18(3)16-19(23)4/h5-9,12,16-17,22H,10-11,13-15H2,1-4H3,(H,27,31).
What are the key properties of 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 416.57 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclopropyl-5-[4-(2-methylpropyl)phenyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 121346230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).