3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H19F3N6O3S — CID 155855051

IUPAC3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCc2nnc3n2CCN(Cc2ccsc2)CC3)nc1
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-4-17-16(18-5-1)23-11-15-20-19-14-2-6-21(7-8-22(14)15)10-13-3-9-24-12-13;3-2(4,5)1(6)7/h1,3-5,9,12H,2,6-8,10-11H2;(H,6,7)
InChIKeyAXICRXLWABNQTQ-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.40
Rot. Bonds5

About 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid

3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155855051) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155855051
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OCc2nnc3n2CCN(Cc2ccsc2)CC3)nc1
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-4-17-16(18-5-1)23-11-15-20-19-14-2-6-21(7-8-22(14)15)10-13-3-9-24-12-13;3-2(4,5)1(6)7/h1,3-5,9,12H,2,6-8,10-11H2;(H,6,7)
InChIKeyAXICRXLWABNQTQ-UHFFFAOYSA-N
XLogP2.40
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155855051) is 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(OCc2nnc3n2CCN(Cc2ccsc2)CC3)nc1.
What is the InChIKey of 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is AXICRXLWABNQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS.C2HF3O2/c1-4-17-16(18-5-1)23-11-15-20-19-14-2-6-21(7-8-22(14)15)10-13-3-9-24-12-13;3-2(4,5)1(6)7/h1,3-5,9,12H,2,6-8,10-11H2;(H,6,7).
What are the key properties of 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid?
3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-yloxymethyl)-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).