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

C18H22F3N7O2S — CID 118743181

IUPAC2-[[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
SMILESCc1nc(C)n(CC2CN(Cc3nccs3)Cc3nccn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7S.C2HF3O2/c1-12-19-13(2)23(20-12)9-14-7-21(11-16-18-4-6-24-16)10-15-17-3-5-22(15)8-14;3-2(4,5)1(6)7/h3-6,14H,7-11H2,1-2H3;(H,6,7)
InChIKeyGJZMBEYRZJWYBM-UHFFFAOYSA-N
MW457.48 g/mol
LogP2.51
Rot. Bonds4

About 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

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 (PubChem CID 118743181) has the molecular formula C18H22F3N7O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID118743181
Molecular FormulaC18H22F3N7O2S
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name2-[[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
SMILESCc1nc(C)n(CC2CN(Cc3nccs3)Cc3nccn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N7S.C2HF3O2/c1-12-19-13(2)23(20-12)9-14-7-21(11-16-18-4-6-24-16)10-15-17-3-5-22(15)8-14;3-2(4,5)1(6)7/h3-6,14H,7-11H2,1-2H3;(H,6,7)
InChIKeyGJZMBEYRZJWYBM-UHFFFAOYSA-N
XLogP2.51
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(C)n(CC2CN(Cc3nccs3)Cc3nccn3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GJZMBEYRZJWYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S.C2HF3O2/c1-12-19-13(2)23(20-12)9-14-7-21(11-16-18-4-6-24-16)10-15-17-3-5-22(15)8-14;3-2(4,5)1(6)7/h3-6,14H,7-11H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 457.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118743181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).