3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

C17H16BrN5O2 — CID 22587053

IUPAC3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESCC(C)c1ccc(O)c(NC(=O)c2nc(-n3cnnc3)ccc2Br)c1
InChIInChI=1S/C17H16BrN5O2/c1-10(2)11-3-5-14(24)13(7-11)21-17(25)16-12(18)4-6-15(22-16)23-8-19-20-9-23/h3-10,24H,1-2H3,(H,21,25)
InChIKeyNYBLDJGNFHAQHW-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.51
Rot. Bonds4

About 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide

3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (PubChem CID 22587053) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
PubChem CID22587053
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
SMILESCC(C)c1ccc(O)c(NC(=O)c2nc(-n3cnnc3)ccc2Br)c1
InChIInChI=1S/C17H16BrN5O2/c1-10(2)11-3-5-14(24)13(7-11)21-17(25)16-12(18)4-6-15(22-16)23-8-19-20-9-23/h3-10,24H,1-2H3,(H,21,25)
InChIKeyNYBLDJGNFHAQHW-UHFFFAOYSA-N
XLogP3.51
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
CID 29344600
2-bromo-N-[5-[(2R)-butan-2-yl]-2-hydroxyphenyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 51701480
3-[(2-hydroxy-5-propan-2-ylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 135632821
N-(2-bromo-5-propan-2-ylphenyl)acetamide
CID 117060423
N-(2-hydroxy-5-propan-2-ylphenyl)-2-[4-methyl-2-(1,2,4-triazol-4-yl)phenoxy]acetamide
CID 39890185
4-bromo-N-(5-chloro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 19262709
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 17099665
3-bromo-N-(2-hydroxy-5-methoxyphenyl)pyridine-2-carboxamide
CID 100626148
N-(2-hydroxy-5-propan-2-ylphenyl)-4-methyl-3-nitrobenzamide
CID 166495094
N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-4-propan-2-ylbenzamide
CID 35993040
2-hydroxy-N-(2-methyl-5-propan-2-ylphenyl)benzamide
CID 172640282
3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099495

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The IUPAC name of 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide (CID 22587053) is 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is CC(C)c1ccc(O)c(NC(=O)c2nc(-n3cnnc3)ccc2Br)c1.
What is the InChIKey of 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
The InChIKey is NYBLDJGNFHAQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c1-10(2)11-3-5-14(24)13(7-11)21-17(25)16-12(18)4-6-15(22-16)23-8-19-20-9-23/h3-10,24H,1-2H3,(H,21,25).
What are the key properties of 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide?
3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide has a molecular weight of 402.25 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-hydroxy-5-propan-2-ylphenyl)-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 22587053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).