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

C16H18F3N7O2S — CID 155840669

IUPAC2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(Cn4cncn4)n3CC2)n1
InChIInChI=1S/C14H17N7S.C2HF3O2/c1-3-19(9-14-16-2-6-22-14)4-5-21-12(7-17-13(1)21)8-20-11-15-10-18-20;3-2(4,5)1(6)7/h2,6-7,10-11H,1,3-5,8-9H2;(H,6,7)
InChIKeyNMQNRVKWJFTGPT-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.67
Rot. Bonds4

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

2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155840669) has the molecular formula C16H18F3N7O2S and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155840669
Molecular FormulaC16H18F3N7O2S
Molecular Weight429.43 g/mol
Exact Mass429.12
IUPAC Name2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(Cn4cncn4)n3CC2)n1
InChIInChI=1S/C14H17N7S.C2HF3O2/c1-3-19(9-14-16-2-6-22-14)4-5-21-12(7-17-13(1)21)8-20-11-15-10-18-20;3-2(4,5)1(6)7/h2,6-7,10-11H,1,3-5,8-9H2;(H,6,7)
InChIKeyNMQNRVKWJFTGPT-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[[6-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743181
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
2-[[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744308
2-[[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118745409
2-[[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155825210
2-methyl-4-[[3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155828203
2-methyl-4-[[8-methyl-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155828963
N-methyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832586
N-ethyl-N-[[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155840483
2-Methyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155842316
4-[[7-(1,3-Thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 155844349
N-ethyl-N-[[7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155848163

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155840669) is 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCc3ncc(Cn4cncn4)n3CC2)n1.
What is the InChIKey of 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is NMQNRVKWJFTGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7S.C2HF3O2/c1-3-19(9-14-16-2-6-22-14)4-5-21-12(7-17-13(1)21)8-20-11-15-10-18-20;3-2(4,5)1(6)7/h2,6-7,10-11H,1,3-5,8-9H2;(H,6,7).
What are the key properties of 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 429.43 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).