3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C21H21F6N5O5S — CID 118746368

IUPAC3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCc2nnn3c2CN(Cc2ccsc2)CCC3)c1
InChIInChI=1S/C17H19N5OS.2C2HF3O2/c1-3-15(9-18-5-1)23-12-16-17-11-21(10-14-4-8-24-13-14)6-2-7-22(17)20-19-16;2*3-2(4,5)1(6)7/h1,3-5,8-9,13H,2,6-7,10-12H2;2*(H,6,7)
InChIKeyCPEJXKIOBZAUCH-UHFFFAOYSA-N
MW569.48 g/mol
LogP3.99
Rot. Bonds5

About 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746368) has the molecular formula C21H21F6N5O5S and a molecular weight of 569.48 g/mol. Its IUPAC name is 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746368
Molecular FormulaC21H21F6N5O5S
Molecular Weight569.48 g/mol
Exact Mass569.12
IUPAC Name3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(OCc2nnn3c2CN(Cc2ccsc2)CCC3)c1
InChIInChI=1S/C17H19N5OS.2C2HF3O2/c1-3-15(9-18-5-1)23-12-16-17-11-21(10-14-4-8-24-13-14)6-2-7-22(17)20-19-16;2*3-2(4,5)1(6)7/h1,3-5,8-9,13H,2,6-7,10-12H2;2*(H,6,7)
InChIKeyCPEJXKIOBZAUCH-UHFFFAOYSA-N
XLogP3.99
TPSA130.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746368) is 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-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.c1cncc(OCc2nnn3c2CN(Cc2ccsc2)CCC3)c1.
What is the InChIKey of 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CPEJXKIOBZAUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS.2C2HF3O2/c1-3-15(9-18-5-1)23-12-16-17-11-21(10-14-4-8-24-13-14)6-2-7-22(17)20-19-16;2*3-2(4,5)1(6)7/h1,3-5,8-9,13H,2,6-7,10-12H2;2*(H,6,7).
What are the key properties of 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-yloxymethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).