1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol

C20H21N5O3 — CID 47073574

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(-c2ncn(CC(O)CN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H21N5O3/c26-19(12-23-10-9-15-3-1-2-4-17(15)11-23)13-24-14-21-20(22-24)16-5-7-18(8-6-16)25(27)28/h1-8,14,19,26H,9-13H2
InChIKeyGTDJHJNWFSHOGN-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.27
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol (PubChem CID 47073574) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
PubChem CID47073574
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(-c2ncn(CC(O)CN3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H21N5O3/c26-19(12-23-10-9-15-3-1-2-4-17(15)11-23)13-24-14-21-20(22-24)16-5-7-18(8-6-16)25(27)28/h1-8,14,19,26H,9-13H2
InChIKeyGTDJHJNWFSHOGN-UHFFFAOYSA-N
XLogP2.27
TPSA97.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenoxy)propan-2-ol
CID 3731246
(2S)-1-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 106932982
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 60617604
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6-nitroquinolin-2-yl)amino]propan-2-ol
CID 133351321
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-phenylpyrazol-1-yl)propan-2-ol
CID 109411582
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylpyrazol-1-yl)propan-2-ol
CID 167840449
3-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]pentan-3-ol
CID 115919393
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol
CID 97243264

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol (CID 47073574) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol is O=[N+]([O-])c1ccc(-c2ncn(CC(O)CN3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
The InChIKey is GTDJHJNWFSHOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c26-19(12-23-10-9-15-3-1-2-4-17(15)11-23)13-24-14-21-20(22-24)16-5-7-18(8-6-16)25(27)28/h1-8,14,19,26H,9-13H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol has a molecular weight of 379.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol is sourced from PubChem (CID 47073574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).