(2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol

C40H46ClN11O2S2 — CID 158181369

About (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol

(2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol (PubChem CID 158181369) has the molecular formula C40H46ClN11O2S2 and a molecular weight of 812.47 g/mol. Its IUPAC name is (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
• PubChem CID: 158181369
• Molecular Formula: C40H46ClN11O2S2
• Molecular Weight: 812.47 g/mol
• Exact Mass: 811.30
• IUPAC Name: (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol
• SMILES: Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CCl)nn12.Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CN(C)C)nn12
• InChI: InChI=1S/C21H26N6OS.C19H20ClN5OS/c1-15-6-4-8-21-23-19(24-27(15)21)9-10-20-22-17(18-7-5-11-29-18)14-26(20)13-16(28)12-25(2)3;1-13-4-2-6-19-22-17(23-25(13)19)7-8-18-21-15(16-5-3-9-27-16)12-24(18)11-14(26)10-20/h4-8,11,14,16,28H,9-10,12-13H2,1-3H3;2-6,9,12,14,26H,7-8,10-11H2,1H3/t16-;14-/m00/s1
• InChIKey: FYQFHBBJPOHAQL-WJNUGGBXSA-N
• XLogP: 6.02
• TPSA: 139.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.47
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol (CID 158181369) is (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol is Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CCl)nn12.Cc1cccc2nc(CCc3nc(-c4cccs4)cn3C[C@@H](O)CN(C)C)nn12.

What is the InChIKey of (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?

The InChIKey is FYQFHBBJPOHAQL-WJNUGGBXSA-N. The full InChI is InChI=1S/C21H26N6OS.C19H20ClN5OS/c1-15-6-4-8-21-23-19(24-27(15)21)9-10-20-22-17(18-7-5-11-29-18)14-26(20)13-16(28)12-25(2)3;1-13-4-2-6-19-22-17(23-25(13)19)7-8-18-21-15(16-5-3-9-27-16)12-24(18)11-14(26)10-20/h4-8,11,14,16,28H,9-10,12-13H2,1-3H3;2-6,9,12,14,26H,7-8,10-11H2,1H3/t16-;14-/m00/s1.

What are the key properties of (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol?

(2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol has a molecular weight of 812.47 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-chloro-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol;(2S)-1-(dimethylamino)-3-[2-[2-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)ethyl]-4-thiophen-2-ylimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 158181369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).