2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C25H31N5O4S — CID 24501453

About 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 24501453) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 24501453
• Molecular Formula: C25H31N5O4S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.21
• IUPAC Name: 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc(OC)c(C2CCCN2C(=O)CSc2nnc(COc3c(C)cccc3C)n2N)c1
• InChI: InChI=1S/C25H31N5O4S/c1-16-7-5-8-17(2)24(16)34-14-22-27-28-25(30(22)26)35-15-23(31)29-12-6-9-20(29)19-13-18(32-3)10-11-21(19)33-4/h5,7-8,10-11,13,20H,6,9,12,14-15,26H2,1-4H3
• InChIKey: MTMYGXBYNIDKLI-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 24501453) is 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c(C2CCCN2C(=O)CSc2nnc(COc3c(C)cccc3C)n2N)c1.

What is the InChIKey of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The InChIKey is MTMYGXBYNIDKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-16-7-5-8-17(2)24(16)34-14-22-27-28-25(30(22)26)35-15-23(31)29-12-6-9-20(29)19-13-18(32-3)10-11-21(19)33-4/h5,7-8,10-11,13,20H,6,9,12,14-15,26H2,1-4H3.

What are the key properties of 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 497.62 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 24501453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).