7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide

C18H11BrFN5O2 — CID 154874334

IUPAC7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1cccc(-c2n[nH]c(=O)[nH]2)c1)c1ccc2ccc(Br)c(F)c2n1
InChIInChI=1S/C18H11BrFN5O2/c19-12-6-4-9-5-7-13(22-15(9)14(12)20)17(26)21-11-3-1-2-10(8-11)16-23-18(27)25-24-16/h1-8H,(H,21,26)(H2,23,24,25,27)
InChIKeyRMNZOTGGJKCONP-UHFFFAOYSA-N
MW428.22 g/mol
LogP3.47
Rot. Bonds3

About 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide

7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide (PubChem CID 154874334) has the molecular formula C18H11BrFN5O2 and a molecular weight of 428.22 g/mol. Its IUPAC name is 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide
PubChem CID154874334
Molecular FormulaC18H11BrFN5O2
Molecular Weight428.22 g/mol
Exact Mass427.01
IUPAC Name7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide
SMILESO=C(Nc1cccc(-c2n[nH]c(=O)[nH]2)c1)c1ccc2ccc(Br)c(F)c2n1
InChIInChI=1S/C18H11BrFN5O2/c19-12-6-4-9-5-7-13(22-15(9)14(12)20)17(26)21-11-3-1-2-10(8-11)16-23-18(27)25-24-16/h1-8H,(H,21,26)(H2,23,24,25,27)
InChIKeyRMNZOTGGJKCONP-UHFFFAOYSA-N
XLogP3.47
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.22
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide with MolForge

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Related Compounds

N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 137263458
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4-fluoro-7-methyl-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 146395147
N-[3-(1H-1,2,4-triazol-5-yl)phenyl]pyridine-2-carboxamide
CID 136525639
2,3,4-trifluoro-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]benzamide
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3-fluoro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
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N-[3-(1H-benzimidazol-2-yl)phenyl]-2,6-difluorobenzamide
CID 3706187
3-chloro-N-[3-[6-(4-fluorophenyl)-2-pyridinyl]phenyl]benzamide
CID 46090638
6-bromo-N-(3-methylsulfanylphenyl)pyridine-2-carboxamide
CID 103874045
N-[3-(5-chloro-6-methyl-1H-benzimidazol-2-yl)phenyl]-3-methylbenzamide
CID 54857921
4-bromo-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035283

Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide?
The IUPAC name of 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide (CID 154874334) is 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide.
What is the SMILES notation for 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide?
The canonical SMILES for 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide is O=C(Nc1cccc(-c2n[nH]c(=O)[nH]2)c1)c1ccc2ccc(Br)c(F)c2n1.
What is the InChIKey of 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide?
The InChIKey is RMNZOTGGJKCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN5O2/c19-12-6-4-9-5-7-13(22-15(9)14(12)20)17(26)21-11-3-1-2-10(8-11)16-23-18(27)25-24-16/h1-8H,(H,21,26)(H2,23,24,25,27).
What are the key properties of 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide?
7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide has a molecular weight of 428.22 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-fluoro-N-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 154874334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).