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

C20H22F3N9O2 — CID 139536689

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

[5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 139536689) has the molecular formula C20H22F3N9O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is [5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
• PubChem CID: 139536689
• Molecular Formula: C20H22F3N9O2
• Molecular Weight: 477.45 g/mol
• Exact Mass: 477.18
• IUPAC Name: [5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate
• SMILES: CC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4nnn(C)n4)cc3OC(=O)C(F)(F)F)nn2)C1
• InChI: InChI=1S/C20H22F3N9O2/c1-11(2)25-13-6-7-32(10-13)19-24-9-15(26-28-19)14-5-4-12(17-27-30-31(3)29-17)8-16(14)34-18(33)20(21,22)23/h4-5,8-9,11,13,25H,6-7,10H2,1-3H3/t13-/m0/s1
• InChIKey: RTRPRJSHOUYJKM-ZDUSSCGKSA-N
• XLogP: 1.77
• TPSA: 123.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate (CID 139536689) is [5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate is CC(C)N[C@H]1CCN(c2ncc(-c3ccc(-c4nnn(C)n4)cc3OC(=O)C(F)(F)F)nn2)C1.

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

The InChIKey is RTRPRJSHOUYJKM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F3N9O2/c1-11(2)25-13-6-7-32(10-13)19-24-9-15(26-28-19)14-5-4-12(17-27-30-31(3)29-17)8-16(14)34-18(33)20(21,22)23/h4-5,8-9,11,13,25H,6-7,10H2,1-3H3/t13-/m0/s1.

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

[5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 477.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methyltetrazol-5-yl)-2-[3-[(3S)-3-(propan-2-ylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139536689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).