1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone

C23H18ClN7O2S — CID 167459125

About 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone

1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone (PubChem CID 167459125) has the molecular formula C23H18ClN7O2S and a molecular weight of 491.96 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
• PubChem CID: 167459125
• Molecular Formula: C23H18ClN7O2S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.09
• IUPAC Name: 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone
• SMILES: CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc6ncnn6c5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C23H18ClN7O2S/c1-13(32)30-7-6-16-19(10-30)34-23-21(16)22(26-11-27-23)29-14-2-4-18(17(24)8-14)33-15-3-5-20-25-12-28-31(20)9-15/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,26,27,29)
• InChIKey: LDKYTWAWYNIDCZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?

The IUPAC name of 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone (CID 167459125) is 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone.

What is the SMILES notation for 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?

The canonical SMILES for 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone is CC(=O)N1CCc2c(sc3ncnc(Nc4ccc(Oc5ccc6ncnn6c5)c(Cl)c4)c23)C1.

What is the InChIKey of 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?

The InChIKey is LDKYTWAWYNIDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2S/c1-13(32)30-7-6-16-19(10-30)34-23-21(16)22(26-11-27-23)29-14-2-4-18(17(24)8-14)33-15-3-5-20-25-12-28-31(20)9-15/h2-5,8-9,11-12H,6-7,10H2,1H3,(H,26,27,29).

What are the key properties of 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone?

1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone has a molecular weight of 491.96 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-6-yloxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]ethanone is sourced from PubChem (CID 167459125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).