2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol

C17H11N5O3 — CID 135429496

IUPAC2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1
InChIInChI=1S/C17H11N5O3/c23-14-6-5-11(22(24)25)9-13(14)16-19-17(21-20-16)15-12-4-2-1-3-10(12)7-8-18-15/h1-9,23H,(H,19,20,21)
InChIKeyMDOIBUICVWIXOB-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.30
Rot. Bonds3

About 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol

2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol (PubChem CID 135429496) has the molecular formula C17H11N5O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol.

Molecular Properties

Compound Name2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol
PubChem CID135429496
Molecular FormulaC17H11N5O3
Molecular Weight333.31 g/mol
Exact Mass333.09
IUPAC Name2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1
InChIInChI=1S/C17H11N5O3/c23-14-6-5-11(22(24)25)9-13(14)16-19-17(21-20-16)15-12-4-2-1-3-10(12)7-8-18-15/h1-9,23H,(H,19,20,21)
InChIKeyMDOIBUICVWIXOB-UHFFFAOYSA-N
XLogP3.30
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[5-(3-bromo-2-pyridinyl)-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 135429554
4-nitro-2-[5-[5-(trifluoromethyl)-2-pyridinyl]-1H-1,2,4-triazol-3-yl]phenol
CID 135429569
4-nitro-2-(1H-1,2,4-triazol-5-yl)phenol
CID 137048656
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
2-indolo[1,2-c]quinazolin-6-yl-4-nitrophenol
CID 135908680
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
2-(4-methoxy-2-pyridinyl)-4-nitrophenol
CID 135847666
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
1-(4-methyl-3-nitrophenyl)isoquinoline
CID 122399289
1-(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)isoquinoline
CID 62733394
2-[2-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-nitrophenol
CID 135973863
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181

Frequently Asked Questions

What is the IUPAC name of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol?
The IUPAC name of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol (CID 135429496) is 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol.
What is the SMILES notation for 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol?
The canonical SMILES for 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(-c2n[nH]c(-c3nccc4ccccc34)n2)c1.
What is the InChIKey of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol?
The InChIKey is MDOIBUICVWIXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O3/c23-14-6-5-11(22(24)25)9-13(14)16-19-17(21-20-16)15-12-4-2-1-3-10(12)7-8-18-15/h1-9,23H,(H,19,20,21).
What are the key properties of 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol?
2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol has a molecular weight of 333.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-1-yl-1H-1,2,4-triazol-3-yl)-4-nitrophenol is sourced from PubChem (CID 135429496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).