5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

C15H14ClF3N4O4 — CID 155250219

IUPAC5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1CN1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C13H13ClN4O2.C2HF3O2/c14-10-2-1-9-6-18(4-3-8(9)5-10)7-11-12(13(19)20)16-17-15-11;3-2(4,5)1(6)7/h1-2,5H,3-4,6-7H2,(H,19,20)(H,15,16,17);(H,6,7)
InChIKeyWEDTVTPITPCNSM-UHFFFAOYSA-N
MW406.75 g/mol
LogP2.35
Rot. Bonds3

About 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid

5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 155250219) has the molecular formula C15H14ClF3N4O4 and a molecular weight of 406.75 g/mol. Its IUPAC name is 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID155250219
Molecular FormulaC15H14ClF3N4O4
Molecular Weight406.75 g/mol
Exact Mass406.07
IUPAC Name5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1CN1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C13H13ClN4O2.C2HF3O2/c14-10-2-1-9-6-18(4-3-8(9)5-10)7-11-12(13(19)20)16-17-15-11;3-2(4,5)1(6)7/h1-2,5H,3-4,6-7H2,(H,19,20)(H,15,16,17);(H,6,7)
InChIKeyWEDTVTPITPCNSM-UHFFFAOYSA-N
XLogP2.35
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;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 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 155250219) is 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1n[nH]nc1CN1CCc2cc(Cl)ccc2C1.
What is the InChIKey of 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WEDTVTPITPCNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2.C2HF3O2/c14-10-2-1-9-6-18(4-3-8(9)5-10)7-11-12(13(19)20)16-17-15-11;3-2(4,5)1(6)7/h1-2,5H,3-4,6-7H2,(H,19,20)(H,15,16,17);(H,6,7).
What are the key properties of 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 406.75 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155250219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).