2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

C23H26F3N5O2 — CID 166305866

IUPAC2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCc1ccc(CN2Cc3cnnn3Cc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5.C2HF3O2/c1-24(2)12-11-17-7-9-18(10-8-17)14-25-16-20-13-22-23-26(20)15-19-5-3-4-6-21(19)25;3-2(4,5)1(6)7/h3-10,13H,11-12,14-16H2,1-2H3;(H,6,7)
InChIKeyLIGZFLAFTQURHF-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.58
Rot. Bonds5

About 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 166305866) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
PubChem CID166305866
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCc1ccc(CN2Cc3cnnn3Cc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N5.C2HF3O2/c1-24(2)12-11-17-7-9-18(10-8-17)14-25-16-20-13-22-23-26(20)15-19-5-3-4-6-21(19)25;3-2(4,5)1(6)7/h3-10,13H,11-12,14-16H2,1-2H3;(H,6,7)
InChIKeyLIGZFLAFTQURHF-UHFFFAOYSA-N
XLogP3.58
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;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

Related Compounds

4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-yl-(5-methyl-1,2-oxazol-3-yl)methanone
CID 99826951
1-benzyl-3,4-dihydro-2H-quinolin-3-amine;2,2,2-trifluoroacetic acid
CID 161163508
2-[2-(benzenesulfonyl)-2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87150629
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[3-(dimethylamino)propyl]benzamide
CID 92682379
2-[5-(1,3-benzodioxol-5-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155847601
3-[4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-ylsulfonyl)phenyl]propanoic acid
CID 167917993
1-benzyl-3-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carbonyl)pyrrolidin-2-one
CID 138024290
1-[3-(2-benzyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-triene-11-carbonyl)azetidin-1-yl]ethanone
CID 133073564
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699040
4-[4-(aminomethyl)benzoyl]-1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-3,5-dihydro-1,4-benzodiazepin-2-one;2,2,2-trifluoroacetic acid
CID 22632365
N,N-dimethyl-2-phenylethanamine;hydrazine
CID 159470324

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (CID 166305866) is 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is CN(C)CCc1ccc(CN2Cc3cnnn3Cc3ccccc32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is LIGZFLAFTQURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.C2HF3O2/c1-24(2)12-11-17-7-9-18(10-8-17)14-25-16-20-13-22-23-26(20)15-19-5-3-4-6-21(19)25;3-2(4,5)1(6)7/h3-10,13H,11-12,14-16H2,1-2H3;(H,6,7).
What are the key properties of 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 461.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,10-dihydrotriazolo[5,1-c][1,4]benzodiazepin-5-ylmethyl)phenyl]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166305866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).