[3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate

C20H22F3N9O3 — CID 155772574

About [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate

[3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 155772574) has the molecular formula C20H22F3N9O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 155772574
• Molecular Formula: C20H22F3N9O3
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.18
• IUPAC Name: [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)NC1CCN(c2ncc(-c3c(O)cc(-c4nnn(C)n4)cc3OC(=O)C(F)(F)F)nn2)C1
• InChI: InChI=1S/C20H22F3N9O3/c1-10(2)25-12-4-5-32(9-12)19-24-8-13(26-28-19)16-14(33)6-11(17-27-30-31(3)29-17)7-15(16)35-18(34)20(21,22)23/h6-8,10,12,25,33H,4-5,9H2,1-3H3
• InChIKey: HFFIQLGLPGCNDR-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate (CID 155772574) is [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate is CC(C)NC1CCN(c2ncc(-c3c(O)cc(-c4nnn(C)n4)cc3OC(=O)C(F)(F)F)nn2)C1.

What is the InChIKey of [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?

The InChIKey is HFFIQLGLPGCNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N9O3/c1-10(2)25-12-4-5-32(9-12)19-24-8-13(26-28-19)16-14(33)6-11(17-27-30-31(3)29-17)7-15(16)35-18(34)20(21,22)23/h6-8,10,12,25,33H,4-5,9H2,1-3H3.

What are the key properties of [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate?

[3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 493.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-5-(2-methyltetrazol-5-yl)-2-[3-[3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155772574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).