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

C23H34N4O — CID 121345902

IUPAC3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C23H34N4O/c1-16-8-11-19(17(2)15-16)24-22(28)13-12-21-26-25-20(27(21)18-9-10-18)7-6-14-23(3,4)5/h8,11,15,18H,6-7,9-10,12-14H2,1-5H3,(H,24,28)
InChIKeyNEOYDWPIRVPYKY-UHFFFAOYSA-N
MW382.55 g/mol
LogP5.17
Rot. Bonds8

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

3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide (PubChem CID 121345902) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
PubChem CID121345902
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIInChI=1S/C23H34N4O/c1-16-8-11-19(17(2)15-16)24-22(28)13-12-21-26-25-20(27(21)18-9-10-18)7-6-14-23(3,4)5/h8,11,15,18H,6-7,9-10,12-14H2,1-5H3,(H,24,28)
InChIKeyNEOYDWPIRVPYKY-UHFFFAOYSA-N
XLogP5.17
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The IUPAC name of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide (CID 121345902) is 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The canonical SMILES for 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide is Cc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1.
What is the InChIKey of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
The InChIKey is NEOYDWPIRVPYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-16-8-11-19(17(2)15-16)24-22(28)13-12-21-26-25-20(27(21)18-9-10-18)7-6-14-23(3,4)5/h8,11,15,18H,6-7,9-10,12-14H2,1-5H3,(H,24,28).
What are the key properties of 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide?
3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide has a molecular weight of 382.55 g/mol, XLogP of 5.17, 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-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide is sourced from PubChem (CID 121345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).