6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine

C16H10BrN5 — CID 53258250

IUPAC6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESBrc1cnc2nnc(-c3ccc(-c4cccnc4)cc3)n2c1
InChIInChI=1S/C16H10BrN5/c17-14-9-19-16-21-20-15(22(16)10-14)12-5-3-11(4-6-12)13-2-1-7-18-8-13/h1-10H
InChIKeyHXTRNQKPCAMLIW-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.62
Rot. Bonds2

About 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine

6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 53258250) has the molecular formula C16H10BrN5 and a molecular weight of 352.20 g/mol. Its IUPAC name is 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID53258250
Molecular FormulaC16H10BrN5
Molecular Weight352.20 g/mol
Exact Mass351.01
IUPAC Name6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESBrc1cnc2nnc(-c3ccc(-c4cccnc4)cc3)n2c1
InChIInChI=1S/C16H10BrN5/c17-14-9-19-16-21-20-15(22(16)10-14)12-5-3-11(4-6-12)13-2-1-7-18-8-13/h1-10H
InChIKeyHXTRNQKPCAMLIW-UHFFFAOYSA-N
XLogP3.62
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 88923535
CID 88923535
3-azulen-6-ylpyridine
CID 86232079
3-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-4-yl]phenyl]pyridine
CID 59266205
cyclopenta[c]azepine
CID 638010
6-(2-phenoxyphenyl)-3-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyrimidine
CID 53258252
2-(3-bromo-5-pyridin-3-ylphenyl)-4,6-bis(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155195987
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
3-[3-methyl-5-(4-methylphenyl)phenyl]pyridine
CID 130388822
2-[4-(4-bromophenyl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 155757980
3-(3,5-diphenylphenyl)pyridine
CID 141411458
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
CID 141390156
CID 141390156

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine (CID 53258250) is 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine is Brc1cnc2nnc(-c3ccc(-c4cccnc4)cc3)n2c1.
What is the InChIKey of 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is HXTRNQKPCAMLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN5/c17-14-9-19-16-21-20-15(22(16)10-14)12-5-3-11(4-6-12)13-2-1-7-18-8-13/h1-10H.
What are the key properties of 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine?
6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 352.20 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-pyridin-3-ylphenyl)-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 53258250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).