4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide

C27H39N5O — CID 144615350

About 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide

4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide (PubChem CID 144615350) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide
• PubChem CID: 144615350
• Molecular Formula: C27H39N5O
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.32
• IUPAC Name: 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide
• SMILES: CCC(C)CC1CC(c2nnc(C(CC#N)CC(=O)Nc3ccc(C)cc3C)n2C(C)C)C1
• InChI: InChI=1S/C27H39N5O/c1-7-18(4)13-21-14-23(15-21)27-31-30-26(32(27)17(2)3)22(10-11-28)16-25(33)29-24-9-8-19(5)12-20(24)6/h8-9,12,17-18,21-23H,7,10,13-16H2,1-6H3,(H,29,33)
• InChIKey: UMFTXDNHPUURMR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide?

The IUPAC name of 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide (CID 144615350) is 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide.

What is the SMILES notation for 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide?

The canonical SMILES for 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide is CCC(C)CC1CC(c2nnc(C(CC#N)CC(=O)Nc3ccc(C)cc3C)n2C(C)C)C1.

What is the InChIKey of 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide?

The InChIKey is UMFTXDNHPUURMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O/c1-7-18(4)13-21-14-23(15-21)27-31-30-26(32(27)17(2)3)22(10-11-28)16-25(33)29-24-9-8-19(5)12-20(24)6/h8-9,12,17-18,21-23H,7,10,13-16H2,1-6H3,(H,29,33).

What are the key properties of 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide?

4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide has a molecular weight of 449.64 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-(2,4-dimethylphenyl)-3-[5-[3-(2-methylbutyl)cyclobutyl]-4-propan-2-yl-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 144615350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).