1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H20FN5OS — CID 16514089

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H20FN5OS/c25-20-5-7-21(8-6-20)30-23(18-9-12-26-13-10-18)27-28-24(30)32-16-22(31)29-14-11-17-3-1-2-4-19(17)15-29/h1-10,12-13H,11,14-16H2
InChIKeyFLSSESRIDUUQJV-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.15
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16514089) has the molecular formula C24H20FN5OS and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16514089
Molecular FormulaC24H20FN5OS
Molecular Weight445.52 g/mol
Exact Mass445.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C24H20FN5OS/c25-20-5-7-21(8-6-20)30-23(18-9-12-26-13-10-18)27-28-24(30)32-16-22(31)29-14-11-17-3-1-2-4-19(17)15-29/h1-10,12-13H,11,14-16H2
InChIKeyFLSSESRIDUUQJV-UHFFFAOYSA-N
XLogP4.15
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16514070
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2111797
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23859566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 45013351
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112775182
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2438222
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23999116
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17422541
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16514103
N,N-diethyl-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154337

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16514089) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FLSSESRIDUUQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5OS/c25-20-5-7-21(8-6-20)30-23(18-9-12-26-13-10-18)27-28-24(30)32-16-22(31)29-14-11-17-3-1-2-4-19(17)15-29/h1-10,12-13H,11,14-16H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 445.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16514089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).