3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

C19H18N4O — CID 24615685

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18N4O/c24-19(22-10-9-16-3-1-2-4-18(16)12-22)17-7-5-15(6-8-17)11-23-14-20-13-21-23/h1-8,13-14H,9-12H2
InChIKeyWFGNAXDTYUYHSA-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.52
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (PubChem CID 24615685) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
PubChem CID24615685
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H18N4O/c24-19(22-10-9-16-3-1-2-4-18(16)12-22)17-7-5-15(6-8-17)11-23-14-20-13-21-23/h1-8,13-14H,9-12H2
InChIKeyWFGNAXDTYUYHSA-UHFFFAOYSA-N
XLogP2.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone 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 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone (CID 24615685) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
The InChIKey is WFGNAXDTYUYHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O/c24-19(22-10-9-16-3-1-2-4-18(16)12-22)17-7-5-15(6-8-17)11-23-14-20-13-21-23/h1-8,13-14H,9-12H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone has a molecular weight of 318.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 24615685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).