2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

C26H26N4O2S2 — CID 41184911

IUPAC2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESCc1ccccc1OCc1nnc(SCC(=O)N2CCC[C@@H]2c2cccs2)n1-c1ccccc1
InChIInChI=1S/C26H26N4O2S2/c1-19-9-5-6-13-22(19)32-17-24-27-28-26(30(24)20-10-3-2-4-11-20)34-18-25(31)29-15-7-12-21(29)23-14-8-16-33-23/h2-6,8-11,13-14,16,21H,7,12,15,17-18H2,1H3/t21-/m1/s1
InChIKeyZXISXDICNSEBDS-OAQYLSRUSA-N
MW490.65 g/mol
LogP5.67
Rot. Bonds8

About 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone

2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (PubChem CID 41184911) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
PubChem CID41184911
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Name2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
SMILESCc1ccccc1OCc1nnc(SCC(=O)N2CCC[C@@H]2c2cccs2)n1-c1ccccc1
InChIInChI=1S/C26H26N4O2S2/c1-19-9-5-6-13-22(19)32-17-24-27-28-26(30(24)20-10-3-2-4-11-20)34-18-25(31)29-15-7-12-21(29)23-14-8-16-33-23/h2-6,8-11,13-14,16,21H,7,12,15,17-18H2,1H3/t21-/m1/s1
InChIKeyZXISXDICNSEBDS-OAQYLSRUSA-N
XLogP5.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027863
1-(2,6-dimethylmorpholin-4-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42978245
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813578
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4884261
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 78799813
2-[[5-[(4-ethylphenoxy)methyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027797
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813605
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 46813557
2-(1-methylimidazol-2-yl)sulfanyl-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51188448
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone (CID 41184911) is 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is Cc1ccccc1OCc1nnc(SCC(=O)N2CCC[C@@H]2c2cccs2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
The InChIKey is ZXISXDICNSEBDS-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-19-9-5-6-13-22(19)32-17-24-27-28-26(30(24)20-10-3-2-4-11-20)34-18-25(31)29-15-7-12-21(29)23-14-8-16-33-23/h2-6,8-11,13-14,16,21H,7,12,15,17-18H2,1H3/t21-/m1/s1.
What are the key properties of 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone?
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone has a molecular weight of 490.65 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 41184911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).