4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide

C27H31FN6OS — CID 42372658

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 42372658) has the molecular formula C27H31FN6OS and a molecular weight of 506.65 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 42372658
• Molecular Formula: C27H31FN6OS
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.23
• IUPAC Name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: Cc1cc(C)n(Cc2ccc(C(=O)NCc3nnc(SCc4ccccc4F)n3CC(C)C)cc2)n1
• InChI: InChI=1S/C27H31FN6OS/c1-18(2)15-33-25(30-31-27(33)36-17-23-7-5-6-8-24(23)28)14-29-26(35)22-11-9-21(10-12-22)16-34-20(4)13-19(3)32-34/h5-13,18H,14-17H2,1-4H3,(H,29,35)
• InChIKey: SKSVDRPFHZKWNY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide (CID 42372658) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide.

What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NCc3nnc(SCc4ccccc4F)n3CC(C)C)cc2)n1.

What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide?

The InChIKey is SKSVDRPFHZKWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6OS/c1-18(2)15-33-25(30-31-27(33)36-17-23-7-5-6-8-24(23)28)14-29-26(35)22-11-9-21(10-12-22)16-34-20(4)13-19(3)32-34/h5-13,18H,14-17H2,1-4H3,(H,29,35).

What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide?

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 506.65 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-[(2-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 42372658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).