8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C20H26F6N6O5 — CID 171688733

IUPAC8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CCOCC2)C3)c1
InChIInChI=1S/C16H24N6O.2C2HF3O2/c1-5-17-21(7-1)13-16-19-18-15-12-20(6-2-8-22(15)16)11-14-3-9-23-10-4-14;2*3-2(4,5)1(6)7/h1,5,7,14H,2-4,6,8-13H2;2*(H,6,7)
InChIKeyCEELAJCTZNYBOQ-UHFFFAOYSA-N
MW544.45 g/mol
LogP2.42
Rot. Bonds4

About 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171688733) has the molecular formula C20H26F6N6O5 and a molecular weight of 544.45 g/mol. Its IUPAC name is 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID171688733
Molecular FormulaC20H26F6N6O5
Molecular Weight544.45 g/mol
Exact Mass544.19
IUPAC Name8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CCOCC2)C3)c1
InChIInChI=1S/C16H24N6O.2C2HF3O2/c1-5-17-21(7-1)13-16-19-18-15-12-20(6-2-8-22(15)16)11-14-3-9-23-10-4-14;2*3-2(4,5)1(6)7/h1,5,7,14H,2-4,6,8-13H2;2*(H,6,7)
InChIKeyCEELAJCTZNYBOQ-UHFFFAOYSA-N
XLogP2.42
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

8-(Oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519740
8-(Oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
8-(Oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
CID 155857204
2-Cyclopropyl-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155857446
8-(Cyclopropylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155863110
2-(Dimethylamino)-1-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 171687968
8-(Oxan-4-yl)-1-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 171695633
8-(Oxan-4-ylmethyl)-6-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 134076083
7-[4-(1H-pyrazol-1-yl)butanoyl]-2-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine
CID 162625890

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 171688733) is 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CCOCC2)C3)c1.
What is the InChIKey of 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CEELAJCTZNYBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.2C2HF3O2/c1-5-17-21(7-1)13-16-19-18-15-12-20(6-2-8-22(15)16)11-14-3-9-23-10-4-14;2*3-2(4,5)1(6)7/h1,5,7,14H,2-4,6,8-13H2;2*(H,6,7).
What are the key properties of 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171688733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).