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

C17H19F3N6O2S — CID 171689686

IUPAC3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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(Cc2ccsc2)C3)c1
InChIInChI=1S/C15H18N6S.C2HF3O2/c1-4-16-20(6-1)11-15-18-17-14-10-19(5-2-7-21(14)15)9-13-3-8-22-12-13;3-2(4,5)1(6)7/h1,3-4,6,8,12H,2,5,7,9-11H2;(H,6,7)
InChIKeyTVMYMIGOKGIZDH-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.62
Rot. Bonds4

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

3-(pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 171689686) has the molecular formula C17H19F3N6O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID171689686
Molecular FormulaC17H19F3N6O2S
Molecular Weight428.44 g/mol
Exact Mass428.12
IUPAC Name3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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(Cc2ccsc2)C3)c1
InChIInChI=1S/C15H18N6S.C2HF3O2/c1-4-16-20(6-1)11-15-18-17-14-10-19(5-2-7-21(14)15)9-13-3-8-22-12-13;3-2(4,5)1(6)7/h1,3-4,6,8,12H,2,5,7,9-11H2;(H,6,7)
InChIKeyTVMYMIGOKGIZDH-UHFFFAOYSA-N
XLogP2.62
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-(Pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519741
8-(Thiophen-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745164
7-(Thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745434
3-(Pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746884
6-(Pyrazol-1-ylmethyl)-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155830929
2-(pyrazol-1-ylmethyl)-7-(thiophen-3-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155841253
7-[(1-Methylpyrazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155843855
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
3-(Pyrrol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857651
3-(Pyrrol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155857718
8-[(1-Methylpyrazol-4-yl)methyl]-3-(pyrrol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155869524
3-(Imidazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155869550

Frequently Asked Questions

What is the IUPAC name of 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 171689686) is 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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(Cc2ccsc2)C3)c1.
What is the InChIKey of 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is TVMYMIGOKGIZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S.C2HF3O2/c1-4-16-20(6-1)11-15-18-17-14-10-19(5-2-7-21(14)15)9-13-3-8-22-12-13;3-2(4,5)1(6)7/h1,3-4,6,8,12H,2,5,7,9-11H2;(H,6,7).
What are the key properties of 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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 428.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazol-1-ylmethyl)-8-(thiophen-3-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 171689686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).