2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C21H19ClF4N6O3 — CID 166871684

About 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166871684) has the molecular formula C21H19ClF4N6O3 and a molecular weight of 514.87 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166871684
• Molecular Formula: C21H19ClF4N6O3
• Molecular Weight: 514.87 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)n[nH]c3c2)c1=O
• InChI: InChI=1S/C21H19ClF4N6O3/c1-3-31-16(9-33)30-32(20(31)34)11-7-14-17(15(8-11)35-10(2)21(24,25)26)19(29-28-14)27-18-12(22)5-4-6-13(18)23/h4-8,10,33H,3,9H2,1-2H3,(H2,27,28,29)
• InChIKey: RHYZIJDFLZPNRL-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 109.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.87
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166871684) is 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c3c(Nc4c(F)cccc4Cl)n[nH]c3c2)c1=O.

What is the InChIKey of 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is RHYZIJDFLZPNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N6O3/c1-3-31-16(9-33)30-32(20(31)34)11-7-14-17(15(8-11)35-10(2)21(24,25)26)19(29-28-14)27-18-12(22)5-4-6-13(18)23/h4-8,10,33H,3,9H2,1-2H3,(H2,27,28,29).

What are the key properties of 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 514.87 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chloro-6-fluoroanilino)-4-(1,1,1-trifluoropropan-2-yloxy)-1H-indazol-6-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166871684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).