1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline

C24H24ClF3N4O2 — CID 172810583

About 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline

1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline (PubChem CID 172810583) has the molecular formula C24H24ClF3N4O2 and a molecular weight of 492.93 g/mol. Its IUPAC name is 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline.

Molecular Properties

• Compound Name: 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline
• PubChem CID: 172810583
• Molecular Formula: C24H24ClF3N4O2
• Molecular Weight: 492.93 g/mol
• Exact Mass: 492.15
• IUPAC Name: 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline
• SMILES: CCN1CN(c2cc(O[C@@H](C)C(F)(F)F)c3c(Cl)nccc3c2)N=C1COCc1ccccc1
• InChI: InChI=1S/C24H24ClF3N4O2/c1-3-31-15-32(30-21(31)14-33-13-17-7-5-4-6-8-17)19-11-18-9-10-29-23(25)22(18)20(12-19)34-16(2)24(26,27)28/h4-12,16H,3,13-15H2,1-2H3/t16-/m0/s1
• InChIKey: SCSHCNGPAAFRKP-INIZCTEOSA-N
• XLogP: 5.85
• TPSA: 50.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.93
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline?

The IUPAC name of 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline (CID 172810583) is 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline.

What is the SMILES notation for 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline?

The canonical SMILES for 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline is CCN1CN(c2cc(O[C@@H](C)C(F)(F)F)c3c(Cl)nccc3c2)N=C1COCc1ccccc1.

What is the InChIKey of 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline?

The InChIKey is SCSHCNGPAAFRKP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24ClF3N4O2/c1-3-31-15-32(30-21(31)14-33-13-17-7-5-4-6-8-17)19-11-18-9-10-29-23(25)22(18)20(12-19)34-16(2)24(26,27)28/h4-12,16H,3,13-15H2,1-2H3/t16-/m0/s1.

What are the key properties of 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline?

1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline has a molecular weight of 492.93 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-6-[4-ethyl-5-(phenylmethoxymethyl)-3H-1,2,4-triazol-2-yl]-8-[(2S)-1,1,1-trifluoropropan-2-yl]oxyisoquinoline is sourced from PubChem (CID 172810583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).