8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C17H19F3N6O2S — CID 118743711

IUPAC8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cncn3)C2)c1
InChIInChI=1S/C15H18N6S.C2HF3O2/c1-2-14(22-5-1)9-19-6-13(8-21-12-16-11-18-21)7-20-4-3-17-15(20)10-19;3-2(4,5)1(6)7/h1-5,11-13H,6-10H2;(H,6,7)
InChIKeyPYLNNHYEAOHGIJ-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.50
Rot. Bonds4

About 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743711) has the molecular formula C17H19F3N6O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743711
Molecular FormulaC17H19F3N6O2S
Molecular Weight428.44 g/mol
Exact Mass428.12
IUPAC Name8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cncn3)C2)c1
InChIInChI=1S/C15H18N6S.C2HF3O2/c1-2-14(22-5-1)9-19-6-13(8-21-12-16-11-18-21)7-20-4-3-17-15(20)10-19;3-2(4,5)1(6)7/h1-5,11-13H,6-10H2;(H,6,7)
InChIKeyPYLNNHYEAOHGIJ-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(thiophen-2-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 118743711) is 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cncn3)C2)c1.
What is the InChIKey of 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is PYLNNHYEAOHGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S.C2HF3O2/c1-2-14(22-5-1)9-19-6-13(8-21-12-16-11-18-21)7-20-4-3-17-15(20)10-19;3-2(4,5)1(6)7/h1-5,11-13H,6-10H2;(H,6,7).
What are the key properties of 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 428.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(thiophen-2-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).