(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C21H22N4O2S — CID 7896606

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nc(S[C@H](C)C(=O)N3CCc4ccccc4C3)n[nH]2)cc1
InChIInChI=1S/C21H22N4O2S/c1-14(20(26)25-12-11-15-5-3-4-6-17(15)13-25)28-21-22-19(23-24-21)16-7-9-18(27-2)10-8-16/h3-10,14H,11-13H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKeyONLKGQMVCGATKN-CQSZACIVSA-N
MW394.50 g/mol
LogP3.55
Rot. Bonds5

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 7896606) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID7896606
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOc1ccc(-c2nc(S[C@H](C)C(=O)N3CCc4ccccc4C3)n[nH]2)cc1
InChIInChI=1S/C21H22N4O2S/c1-14(20(26)25-12-11-15-5-3-4-6-17(15)13-25)28-21-22-19(23-24-21)16-7-9-18(27-2)10-8-16/h3-10,14H,11-13H2,1-2H3,(H,22,23,24)/t14-/m1/s1
InChIKeyONLKGQMVCGATKN-CQSZACIVSA-N
XLogP3.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7538143
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955
(2R)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylpropanamide
CID 7896650
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 51141892
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7896701
(2R)-2-[[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 52515000
(2R)-N-(2-methoxyethyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8986152
(2R)-1-(4-tert-butylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7906381
(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7818445
(1E)-3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577793
(2R)-1-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7896635
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 7896606) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COc1ccc(-c2nc(S[C@H](C)C(=O)N3CCc4ccccc4C3)n[nH]2)cc1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is ONLKGQMVCGATKN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14(20(26)25-12-11-15-5-3-4-6-17(15)13-25)28-21-22-19(23-24-21)16-7-9-18(27-2)10-8-16/h3-10,14H,11-13H2,1-2H3,(H,22,23,24)/t14-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 394.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 7896606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).