2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H25FN4OS — CID 86958088

IUPAC2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C24H25FN4OS/c1-16-21-13-20(25)10-9-18(21)11-12-28(16)22(30)15-31-24-27-26-23(19-7-8-19)29(24)14-17-5-3-2-4-6-17/h2-6,9-10,13,16,19H,7-8,11-12,14-15H2,1H3
InChIKeyOWCWQZNUSQWJKF-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.58
Rot. Bonds6

About 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86958088) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86958088
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C24H25FN4OS/c1-16-21-13-20(25)10-9-18(21)11-12-28(16)22(30)15-31-24-27-26-23(19-7-8-19)29(24)14-17-5-3-2-4-6-17/h2-6,9-10,13,16,19H,7-8,11-12,14-15H2,1H3
InChIKeyOWCWQZNUSQWJKF-UHFFFAOYSA-N
XLogP4.58
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78785588
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1457435
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 36542011
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
(2S)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 41183068
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40622833
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 8522943
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 7989086
(2R)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8522942
ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86958088) is 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC1c2cc(F)ccc2CCN1C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is OWCWQZNUSQWJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-16-21-13-20(25)10-9-18(21)11-12-28(16)22(30)15-31-24-27-26-23(19-7-8-19)29(24)14-17-5-3-2-4-6-17/h2-6,9-10,13,16,19H,7-8,11-12,14-15H2,1H3.
What are the key properties of 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 436.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86958088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).