4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine

C22H21ClF4N6O2 — CID 166692333

About 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine

4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine (PubChem CID 166692333) has the molecular formula C22H21ClF4N6O2 and a molecular weight of 512.90 g/mol. Its IUPAC name is 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine.

Molecular Properties

• Compound Name: 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine
• PubChem CID: 166692333
• Molecular Formula: C22H21ClF4N6O2
• Molecular Weight: 512.90 g/mol
• Exact Mass: 512.14
• IUPAC Name: 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine
• SMILES: CCN1CN(c2nc(OC(C)C(F)(F)F)c3c(Cl)nncc3c2F)N=C1COCc1ccccc1
• InChI: InChI=1S/C22H21ClF4N6O2/c1-3-32-12-33(31-16(32)11-34-10-14-7-5-4-6-8-14)20-18(24)15-9-28-30-19(23)17(15)21(29-20)35-13(2)22(25,26)27/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: BHAWPFUGGOVZDI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 75.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.90
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine?

The IUPAC name of 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine (CID 166692333) is 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine.

What is the SMILES notation for 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine?

The canonical SMILES for 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine is CCN1CN(c2nc(OC(C)C(F)(F)F)c3c(Cl)nncc3c2F)N=C1COCc1ccccc1.

What is the InChIKey of 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine?

The InChIKey is BHAWPFUGGOVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N6O2/c1-3-32-12-33(31-16(32)11-34-10-14-7-5-4-6-8-14)20-18(24)15-9-28-30-19(23)17(15)21(29-20)35-13(2)22(25,26)27/h4-9,13H,3,10-12H2,1-2H3.

What are the key properties of 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine?

4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine has a molecular weight of 512.90 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)pyrido[3,4-d]pyridazine is sourced from PubChem (CID 166692333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).