3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine

C13H9BrN4 — CID 918282

IUPAC3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESBrc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1
InChIInChI=1S/C13H9BrN4/c14-11-5-1-3-9(7-11)12-16-13(18-17-12)10-4-2-6-15-8-10/h1-8H,(H,16,17,18)
InChIKeyQRBOJQDKJJYFEJ-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.30
Rot. Bonds2

About 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine

3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine (PubChem CID 918282) has the molecular formula C13H9BrN4 and a molecular weight of 301.15 g/mol. Its IUPAC name is 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
PubChem CID918282
Molecular FormulaC13H9BrN4
Molecular Weight301.15 g/mol
Exact Mass300.00
IUPAC Name3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine
SMILESBrc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1
InChIInChI=1S/C13H9BrN4/c14-11-5-1-3-9(7-11)12-16-13(18-17-12)10-4-2-6-15-8-10/h1-8H,(H,16,17,18)
InChIKeyQRBOJQDKJJYFEJ-UHFFFAOYSA-N
XLogP3.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)pyridine
CID 2803172
3-[3-(4-Pyridinyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 918281
4,4'-(1H-1,2,4-Triazole-3,5-diyl)bis(pyridine)
CID 2443499
5-(pyridin-4-yl)-4H-1,2,4-triazol-3-amine
CID 199040
3-(Pyridin-3-yl)-1H-1,2,4-triazol-5-amine
CID 215363
3,5-bis(2-methylpyridin-4-yl)-1H-1,2,4-triazole
CID 20309751
AhR agonist 2
CID 163196386
2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 2501092
1H-1,2,4-Triazole, 5-(4-pyridyl)-
CID 203621
3-(4-Bromo-benzylsulfanyl)-5-pyridin-3-yl-[1,2,4]triazol-4-ylamine
CID 1412810
2-methyl-4-(3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl)pyridine
CID 20309749
N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 43839983

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine (CID 918282) is 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine is Brc1cccc(-c2nc(-c3cccnc3)n[nH]2)c1.
What is the InChIKey of 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
The InChIKey is QRBOJQDKJJYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4/c14-11-5-1-3-9(7-11)12-16-13(18-17-12)10-4-2-6-15-8-10/h1-8H,(H,16,17,18).
What are the key properties of 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine?
3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine has a molecular weight of 301.15 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromophenyl)-1H-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 918282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).