2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide

C23H15BrN6O — CID 25332835

IUPAC2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)nc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C23H15BrN6O/c24-16-7-5-15(6-8-16)21-11-19(18-3-1-2-4-20(18)29-21)23(31)28-17-9-10-22(26-12-17)30-14-25-13-27-30/h1-14H,(H,28,31)
InChIKeyITVLABKYPYJYFQ-UHFFFAOYSA-N
MW471.32 g/mol
LogP4.89
Rot. Bonds4

About 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide

2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide (PubChem CID 25332835) has the molecular formula C23H15BrN6O and a molecular weight of 471.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide
PubChem CID25332835
Molecular FormulaC23H15BrN6O
Molecular Weight471.32 g/mol
Exact Mass470.05
IUPAC Name2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)nc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C23H15BrN6O/c24-16-7-5-15(6-8-16)21-11-19(18-3-1-2-4-20(18)29-21)23(31)28-17-9-10-22(26-12-17)30-14-25-13-27-30/h1-14H,(H,28,31)
InChIKeyITVLABKYPYJYFQ-UHFFFAOYSA-N
XLogP4.89
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide (CID 25332835) is 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide is O=C(Nc1ccc(-n2cncn2)nc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide?
The InChIKey is ITVLABKYPYJYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN6O/c24-16-7-5-15(6-8-16)21-11-19(18-3-1-2-4-20(18)29-21)23(31)28-17-9-10-22(26-12-17)30-14-25-13-27-30/h1-14H,(H,28,31).
What are the key properties of 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide?
2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide has a molecular weight of 471.32 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]quinoline-4-carboxamide is sourced from PubChem (CID 25332835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).