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

C18H25F3N6O3 — CID 118745491

IUPAC8-(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
SMILESO=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CCOCC2)C3)c1
InChIInChI=1S/C16H24N6O.C2HF3O2/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;3-2(4,5)1(6)7/h1,5,7,14H,2-4,6,8-13H2;(H,6,7)
InChIKeyYEYFTYJQJSWBRK-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.79
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;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;2,2,2-trifluoroacetic acid (PubChem CID 118745491) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 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;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;2,2,2-trifluoroacetic acid
PubChem CID118745491
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Name8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(CC2CCOCC2)C3)c1
InChIInChI=1S/C16H24N6O.C2HF3O2/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;3-2(4,5)1(6)7/h1,5,7,14H,2-4,6,8-13H2;(H,6,7)
InChIKeyYEYFTYJQJSWBRK-UHFFFAOYSA-N
XLogP1.79
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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;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;2,2,2-trifluoroacetic acid (CID 118745491) is 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.
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;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;2,2,2-trifluoroacetic acid is 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;2,2,2-trifluoroacetic acid?
The InChIKey is YEYFTYJQJSWBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O.C2HF3O2/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;3-2(4,5)1(6)7/h1,5,7,14H,2-4,6,8-13H2;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).