2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H14BrN5O — CID 1266216

IUPAC2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(NCc3cccc(Br)c3)[nH]n2c(=O)c1C
InChIInChI=1S/C14H14BrN5O/c1-8-9(2)17-14-18-13(19-20(14)12(8)21)16-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyZBGZACIBFBRFNK-UHFFFAOYSA-N
MW348.20 g/mol
LogP2.41
Rot. Bonds3

About 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 1266216) has the molecular formula C14H14BrN5O and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID1266216
Molecular FormulaC14H14BrN5O
Molecular Weight348.20 g/mol
Exact Mass347.04
IUPAC Name2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(NCc3cccc(Br)c3)[nH]n2c(=O)c1C
InChIInChI=1S/C14H14BrN5O/c1-8-9(2)17-14-18-13(19-20(14)12(8)21)16-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H2,16,17,18,19)
InChIKeyZBGZACIBFBRFNK-UHFFFAOYSA-N
XLogP2.41
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 23610695
6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610774
N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide
CID 50751953
2-[(4-methylphenyl)methylamino]-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 5122601
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbutanamide
CID 7342954
5-[(3-chloro-2-methylanilino)methyl]-2-[(4-fluorophenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208041
3-bromo-N-[(3-bromophenyl)methyl]-2-methylaniline
CID 107630044
N-[(3-bromophenyl)methyl]-4-methylpyridin-2-amine
CID 53414444
4-N-[(3-bromophenyl)methyl]-2,6-dimethylpyrimidine-4,5-diamine
CID 158200511
2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208037
3-[(3-bromophenyl)methylamino]-1-ethylpyrazin-2-one
CID 62940227
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935760

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 1266216) is 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(NCc3cccc(Br)c3)[nH]n2c(=O)c1C.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZBGZACIBFBRFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O/c1-8-9(2)17-14-18-13(19-20(14)12(8)21)16-7-10-4-3-5-11(15)6-10/h3-6H,7H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 348.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1266216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).