2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C16H18F3N7O2S — CID 118744220

IUPAC2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cncn3)C2)n1
InChIInChI=1S/C14H17N7S.C2HF3O2/c1-3-20-6-12(7-21-11-15-10-18-21)5-19(8-13(20)16-1)9-14-17-2-4-22-14;3-2(4,5)1(6)7/h1-4,10-12H,5-9H2;(H,6,7)
InChIKeyKUUZJVJOMKRYPL-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.90
Rot. Bonds4

About 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118744220) has the molecular formula C16H18F3N7O2S and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118744220
Molecular FormulaC16H18F3N7O2S
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cncn3)C2)n1
InChIInChI=1S/C14H17N7S.C2HF3O2/c1-3-20-6-12(7-21-11-15-10-18-21)5-19(8-13(20)16-1)9-14-17-2-4-22-14;3-2(4,5)1(6)7/h1-4,10-12H,5-9H2;(H,6,7)
InChIKeyKUUZJVJOMKRYPL-UHFFFAOYSA-N
XLogP1.90
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118744220) is 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2Cc3nccn3CC(Cn3cncn3)C2)n1.
What is the InChIKey of 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is KUUZJVJOMKRYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7S.C2HF3O2/c1-3-20-6-12(7-21-11-15-10-18-21)5-19(8-13(20)16-1)9-14-17-2-4-22-14;3-2(4,5)1(6)7/h1-4,10-12H,5-9H2;(H,6,7).
What are the key properties of 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 429.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).