2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid

C21H22F3N7O3S — CID 139537071

IUPAC2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncns4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7OS.C2HF3O2/c1-25-6-4-19(5-7-25)10-26(11-19)18-20-9-15(23-24-18)14-3-2-13(8-16(14)27)17-21-12-22-28-17;3-2(4,5)1(6)7/h2-3,8-9,12,27H,4-7,10-11H2,1H3;(H,6,7)
InChIKeyXRHHZDSRWDJTNX-UHFFFAOYSA-N
MW509.51 g/mol
LogP2.93
Rot. Bonds3

About 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid

2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid (PubChem CID 139537071) has the molecular formula C21H22F3N7O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid
PubChem CID139537071
Molecular FormulaC21H22F3N7O3S
Molecular Weight509.51 g/mol
Exact Mass509.15
IUPAC Name2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncns4)cc3O)nn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N7OS.C2HF3O2/c1-25-6-4-19(5-7-25)10-26(11-19)18-20-9-15(23-24-18)14-3-2-13(8-16(14)27)17-21-12-22-28-17;3-2(4,5)1(6)7/h2-3,8-9,12,27H,4-7,10-11H2,1H3;(H,6,7)
InChIKeyXRHHZDSRWDJTNX-UHFFFAOYSA-N
XLogP2.93
TPSA128.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid (CID 139537071) is 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)CN(c1ncc(-c3ccc(-c4ncns4)cc3O)nn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
The InChIKey is XRHHZDSRWDJTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS.C2HF3O2/c1-25-6-4-19(5-7-25)10-26(11-19)18-20-9-15(23-24-18)14-3-2-13(8-16(14)27)17-21-12-22-28-17;3-2(4,5)1(6)7/h2-3,8-9,12,27H,4-7,10-11H2,1H3;(H,6,7).
What are the key properties of 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid?
2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid has a molecular weight of 509.51 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]-5-(1,2,4-thiadiazol-5-yl)phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139537071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).