[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid

C21H15BrN6O3 — CID 134543890

IUPAC[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(-c2cn(-c3ccc(NC(=O)c4cccc(Br)n4)cc3)nn2)c1
InChIInChI=1S/C21H15BrN6O3/c22-19-6-2-5-17(25-19)20(29)23-14-7-9-16(10-8-14)28-12-18(26-27-28)13-3-1-4-15(11-13)24-21(30)31/h1-12,24H,(H,23,29)(H,30,31)
InChIKeyGGHCWPTUIIXNQY-UHFFFAOYSA-N
MW479.29 g/mol
LogP4.43
Rot. Bonds5

About [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid

[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid (PubChem CID 134543890) has the molecular formula C21H15BrN6O3 and a molecular weight of 479.29 g/mol. Its IUPAC name is [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid
PubChem CID134543890
Molecular FormulaC21H15BrN6O3
Molecular Weight479.29 g/mol
Exact Mass478.04
IUPAC Name[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(-c2cn(-c3ccc(NC(=O)c4cccc(Br)n4)cc3)nn2)c1
InChIInChI=1S/C21H15BrN6O3/c22-19-6-2-5-17(25-19)20(29)23-14-7-9-16(10-8-14)28-12-18(26-27-28)13-3-1-4-15(11-13)24-21(30)31/h1-12,24H,(H,23,29)(H,30,31)
InChIKeyGGHCWPTUIIXNQY-UHFFFAOYSA-N
XLogP4.43
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid?
The IUPAC name of [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid (CID 134543890) is [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid.
What is the SMILES notation for [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid?
The canonical SMILES for [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid is O=C(O)Nc1cccc(-c2cn(-c3ccc(NC(=O)c4cccc(Br)n4)cc3)nn2)c1.
What is the InChIKey of [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid?
The InChIKey is GGHCWPTUIIXNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O3/c22-19-6-2-5-17(25-19)20(29)23-14-7-9-16(10-8-14)28-12-18(26-27-28)13-3-1-4-15(11-13)24-21(30)31/h1-12,24H,(H,23,29)(H,30,31).
What are the key properties of [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid?
[3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid has a molecular weight of 479.29 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[4-[(6-bromopyridine-2-carbonyl)amino]phenyl]triazol-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 134543890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).