2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol

C24H29ClF3N7O4 — CID 159972810

About 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol

2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol (PubChem CID 159972810) has the molecular formula C24H29ClF3N7O4 and a molecular weight of 571.99 g/mol. Its IUPAC name is 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol
• PubChem CID: 159972810
• Molecular Formula: C24H29ClF3N7O4
• Molecular Weight: 571.99 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol
• SMILES: CC(C)O.COc1cc(Nc2nc3c(C(C)(C)O)ccc(O[C@@H](C)C(F)(F)F)n3n2)ccc1-n1cnc(Cl)n1
• InChI: InChI=1S/C21H21ClF3N7O3.C3H8O/c1-11(21(23,24)25)35-16-8-6-13(20(2,3)33)17-28-19(30-32(16)17)27-12-5-7-14(15(9-12)34-4)31-10-26-18(22)29-31;1-3(2)4/h5-11,33H,1-4H3,(H,27,30);3-4H,1-2H3/t11-;/m0./s1
• InChIKey: OETQTLBBRNWXNW-MERQFXBCSA-N
• XLogP: 4.66
• TPSA: 131.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.99
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol?

The IUPAC name of 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol (CID 159972810) is 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol.

What is the SMILES notation for 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol?

The canonical SMILES for 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol is CC(C)O.COc1cc(Nc2nc3c(C(C)(C)O)ccc(O[C@@H](C)C(F)(F)F)n3n2)ccc1-n1cnc(Cl)n1.

What is the InChIKey of 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol?

The InChIKey is OETQTLBBRNWXNW-MERQFXBCSA-N. The full InChI is InChI=1S/C21H21ClF3N7O3.C3H8O/c1-11(21(23,24)25)35-16-8-6-13(20(2,3)33)17-28-19(30-32(16)17)27-12-5-7-14(15(9-12)34-4)31-10-26-18(22)29-31;1-3(2)4/h5-11,33H,1-4H3,(H,27,30);3-4H,1-2H3/t11-;/m0./s1.

What are the key properties of 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol?

2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol has a molecular weight of 571.99 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(3-chloro-1,2,4-triazol-1-yl)-3-methoxyanilino]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridin-8-yl]propan-2-ol;propan-2-ol is sourced from PubChem (CID 159972810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).