N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide

C27H30N6O2S — CID 45197956

About N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide

N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide (PubChem CID 45197956) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
• PubChem CID: 45197956
• Molecular Formula: C27H30N6O2S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
• SMILES: Cc1cc(C)n(-c2cccc(C(=O)NCc3nnc(SCC4CCCO4)n3Cc3ccccc3)c2)n1
• InChI: InChI=1S/C27H30N6O2S/c1-19-14-20(2)33(31-19)23-11-6-10-22(15-23)26(34)28-16-25-29-30-27(36-18-24-12-7-13-35-24)32(25)17-21-8-4-3-5-9-21/h3-6,8-11,14-15,24H,7,12-13,16-18H2,1-2H3,(H,28,34)
• InChIKey: RDIFQUXNSDYFGM-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide (CID 45197956) is N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide.

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

The canonical SMILES for N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide is Cc1cc(C)n(-c2cccc(C(=O)NCc3nnc(SCC4CCCO4)n3Cc3ccccc3)c2)n1.

What is the InChIKey of N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide?

The InChIKey is RDIFQUXNSDYFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-19-14-20(2)33(31-19)23-11-6-10-22(15-23)26(34)28-16-25-29-30-27(36-18-24-12-7-13-35-24)32(25)17-21-8-4-3-5-9-21/h3-6,8-11,14-15,24H,7,12-13,16-18H2,1-2H3,(H,28,34).

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

N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide has a molecular weight of 502.64 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide is sourced from PubChem (CID 45197956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).