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

C18H20F3N5O2S — CID 155857718

IUPAC3-(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
SMILESO=C(O)C(F)(F)F.c1ccn(Cc2nnc3n2CCCN(Cc2ccsc2)C3)c1
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-2-6-19(5-1)11-15-17-18-16-12-20(7-3-8-21(15)16)10-14-4-9-22-13-14;3-2(4,5)1(6)7/h1-2,4-6,9,13H,3,7-8,10-12H2;(H,6,7)
InChIKeyBSBPTCYCPSMEMM-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.23
Rot. Bonds4

About 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

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 (PubChem CID 155857718) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID155857718
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name3-(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
SMILESO=C(O)C(F)(F)F.c1ccn(Cc2nnc3n2CCCN(Cc2ccsc2)C3)c1
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-2-6-19(5-1)11-15-17-18-16-12-20(7-3-8-21(15)16)10-14-4-9-22-13-14;3-2(4,5)1(6)7/h1-2,4-6,9,13H,3,7-8,10-12H2;(H,6,7)
InChIKeyBSBPTCYCPSMEMM-UHFFFAOYSA-N
XLogP3.23
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
7-[(5-Methylthiophen-2-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 155857637
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
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
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
3-(Pyrrol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine
CID 97519719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.c1ccn(Cc2nnc3n2CCCN(Cc2ccsc2)C3)c1.
What is the InChIKey of 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?
The InChIKey is BSBPTCYCPSMEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S.C2HF3O2/c1-2-6-19(5-1)11-15-17-18-16-12-20(7-3-8-21(15)16)10-14-4-9-22-13-14;3-2(4,5)1(6)7/h1-2,4-6,9,13H,3,7-8,10-12H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 427.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155857718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).