N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

C18H12BrN5O — CID 110300467

IUPACN-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESO=C(Nc1ccccc1Br)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C18H12BrN5O/c19-14-4-1-2-5-15(14)21-17(25)13-8-6-12(7-9-13)16-22-23-18-20-10-3-11-24(16)18/h1-11H,(H,21,25)
InChIKeyLQWLDOSYNQFIIK-UHFFFAOYSA-N
MW394.23 g/mol
LogP3.81
Rot. Bonds3

About N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide

N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (PubChem CID 110300467) has the molecular formula C18H12BrN5O and a molecular weight of 394.23 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
PubChem CID110300467
Molecular FormulaC18H12BrN5O
Molecular Weight394.23 g/mol
Exact Mass393.02
IUPAC NameN-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
SMILESO=C(Nc1ccccc1Br)c1ccc(-c2nnc3ncccn23)cc1
InChIInChI=1S/C18H12BrN5O/c19-14-4-1-2-5-15(14)21-17(25)13-8-6-12(7-9-13)16-22-23-18-20-10-3-11-24(16)18/h1-11H,(H,21,25)
InChIKeyLQWLDOSYNQFIIK-UHFFFAOYSA-N
XLogP3.81
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300421
N-(2,4-dimethylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300415
N-(3-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300468
N-(2,4-difluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300473
N-(5-acetyl-2-methylphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618449
N-(4-fluorophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300429
N-(2,4-dimethoxyphenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300450
N-(2-bromophenyl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)acetamide
CID 1458066
N-(2-bromophenyl)pyridine-4-carboxamide
CID 882176
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110427025
N-[3-(4-hydroxyphenyl)propyl]-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110618114
N,N-dipropyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide
CID 110300405

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The IUPAC name of N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide (CID 110300467) is N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide.
What is the SMILES notation for N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The canonical SMILES for N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is O=C(Nc1ccccc1Br)c1ccc(-c2nnc3ncccn23)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
The InChIKey is LQWLDOSYNQFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O/c19-14-4-1-2-5-15(14)21-17(25)13-8-6-12(7-9-13)16-22-23-18-20-10-3-11-24(16)18/h1-11H,(H,21,25).
What are the key properties of N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide?
N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide has a molecular weight of 394.23 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 110300467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).