5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol

C14H10N4O — CID 158107450

IUPAC5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)n2ncnc2c1
InChIInChI=1S/C14H10N4O/c1-9-3-4-10(5-13(9)19)12-6-11(15-2)7-14-16-8-17-18(12)14/h3-8,19H,1H3
InChIKeyDGEHQDJZBCXLFU-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.96
Rot. Bonds1

About 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol

5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol (PubChem CID 158107450) has the molecular formula C14H10N4O and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol.

Molecular Properties

Compound Name5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol
PubChem CID158107450
Molecular FormulaC14H10N4O
Molecular Weight250.26 g/mol
Exact Mass250.09
IUPAC Name5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol
SMILES[C-]#[N+]c1cc(-c2ccc(C)c(O)c2)n2ncnc2c1
InChIInChI=1S/C14H10N4O/c1-9-3-4-10(5-13(9)19)12-6-11(15-2)7-14-16-8-17-18(12)14/h3-8,19H,1H3
InChIKeyDGEHQDJZBCXLFU-UHFFFAOYSA-N
XLogP2.96
TPSA54.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-(6-isocyano-2-methylindazol-4-yl)-2-methylphenol
CID 158735774
5-(3-hydroxy-4-methylphenyl)-2-methylphenol
CID 22942672
5-(5-isocyano-3-methyl-2H-indazol-7-yl)-2-methylphenol
CID 160796800
5-(6-isocyano-2,3-dihydro-1H-inden-4-yl)-2-methylphenol
CID 158849311
N-[5-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]acetamide
CID 122540630
5-(6-methoxypyrimidin-4-yl)-2-methylphenol
CID 155407722
2-methyl-5-pyridin-4-ylphenol
CID 46316792
5-(3,4-dichlorophenyl)-2-methylphenol
CID 53219084
5-methylidenepyrrolo[1,2-b][1,2,4]triazol-6-ol
CID 162788743
2-(3-hydroxy-4-methylphenyl)-4,5-dimethylphenol
CID 101299255
5-(2-aminopyrimidin-5-yl)-2-methylphenol;ethane
CID 142442120
5-(7-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-4-methylpyridine-2-carbonitrile
CID 122540688

Frequently Asked Questions

What is the IUPAC name of 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol?
The IUPAC name of 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol (CID 158107450) is 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol.
What is the SMILES notation for 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol?
The canonical SMILES for 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol is [C-]#[N+]c1cc(-c2ccc(C)c(O)c2)n2ncnc2c1.
What is the InChIKey of 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol?
The InChIKey is DGEHQDJZBCXLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O/c1-9-3-4-10(5-13(9)19)12-6-11(15-2)7-14-16-8-17-18(12)14/h3-8,19H,1H3.
What are the key properties of 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol?
5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol has a molecular weight of 250.26 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-isocyano-[1,2,4]triazolo[1,5-a]pyridin-5-yl)-2-methylphenol is sourced from PubChem (CID 158107450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).