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)

C19H20F6N6O4S — CID 118746884

IUPAC3-(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(Cc2ccsc2)C3)c1
InChIInChI=1S/C15H18N6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1,3-4,6,8,12H,2,5,7,9-11H2;2*(H,6,7)
InChIKeyQJNAZSOFHVZJNB-UHFFFAOYSA-N
MW542.46 g/mol
LogP3.26
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;bis(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;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746884) has the molecular formula C19H20F6N6O4S and a molecular weight of 542.46 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746884
Molecular FormulaC19H20F6N6O4S
Molecular Weight542.46 g/mol
Exact Mass542.12
IUPAC Name3-(pyrazol-1-ylmethyl)-8-(thiophen-3-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnn(Cc2nnc3n2CCCN(Cc2ccsc2)C3)c1
InChIInChI=1S/C15H18N6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1,3-4,6,8,12H,2,5,7,9-11H2;2*(H,6,7)
InChIKeyQJNAZSOFHVZJNB-UHFFFAOYSA-N
XLogP3.26
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 118746884) is 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).
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;bis(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;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QJNAZSOFHVZJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1,3-4,6,8,12H,2,5,7,9-11H2;2*(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;bis(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;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).