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

C18H20F3N5O2S — CID 155857651

IUPAC3-(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
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCc3nnc(Cn4cccc4)n3CC2)c1
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-2-7-19(6-1)13-16-18-17-15-5-8-20(9-10-21(15)16)12-14-4-3-11-22-14;3-2(4,5)1(6)7/h1-4,6-7,11H,5,8-10,12-13H2;(H,6,7)
InChIKeyLTJJCHWGYGRZHU-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.88
Rot. Bonds4

About 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

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 (PubChem CID 155857651) has the molecular formula C18H20F3N5O2S and a molecular weight of 427.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID155857651
Molecular FormulaC18H20F3N5O2S
Molecular Weight427.45 g/mol
Exact Mass427.13
IUPAC Name3-(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
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCc3nnc(Cn4cccc4)n3CC2)c1
InChIInChI=1S/C16H19N5S.C2HF3O2/c1-2-7-19(6-1)13-16-18-17-15-5-8-20(9-10-21(15)16)12-14-4-3-11-22-14;3-2(4,5)1(6)7/h1-4,6-7,11H,5,8-10,12-13H2;(H,6,7)
InChIKeyLTJJCHWGYGRZHU-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.c1csc(CN2CCc3nnc(Cn4cccc4)n3CC2)c1.
What is the InChIKey of 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?
The InChIKey is LTJJCHWGYGRZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S.C2HF3O2/c1-2-7-19(6-1)13-16-18-17-15-5-8-20(9-10-21(15)16)12-14-4-3-11-22-14;3-2(4,5)1(6)7/h1-4,6-7,11H,5,8-10,12-13H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 427.45 g/mol, XLogP of 2.88, 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)-7-(thiophen-2-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 155857651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).