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

C17H19F3N6O2S — CID 118745434

IUPAC7-(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
SMILESO=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(Cc2ccsc2)CC3)n1
InChIInChI=1S/C15H18N6S.C2HF3O2/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h2,6-7,10-12H,1,3-5,8-9H2;(H,6,7)
InChIKeyUZRHRGYBMHFERI-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.28
Rot. Bonds4

About 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

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 (PubChem CID 118745434) has the molecular formula C17H19F3N6O2S and a molecular weight of 428.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID118745434
Molecular FormulaC17H19F3N6O2S
Molecular Weight428.44 g/mol
Exact Mass428.12
IUPAC Name7-(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
SMILESO=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(Cc2ccsc2)CC3)n1
InChIInChI=1S/C15H18N6S.C2HF3O2/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h2,6-7,10-12H,1,3-5,8-9H2;(H,6,7)
InChIKeyUZRHRGYBMHFERI-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(F)(F)F.c1ncn(Cc2cnc3n2CCN(Cc2ccsc2)CC3)n1.
What is the InChIKey of 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?
The InChIKey is UZRHRGYBMHFERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S.C2HF3O2/c1-3-19(8-13-2-6-22-10-13)4-5-21-14(7-17-15(1)21)9-20-12-16-11-18-20;3-2(4,5)1(6)7/h2,6-7,10-12H,1,3-5,8-9H2;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 428.44 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118745434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).