7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C19H16BrN5O — CID 53201605

IUPAC7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccccc2)nc2nn(Cc3ccc(Br)cc3)c(=O)n12
InChIInChI=1S/C19H16BrN5O/c1-13-11-17(21-16-5-3-2-4-6-16)22-18-23-24(19(26)25(13)18)12-14-7-9-15(20)10-8-14/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyMYLMCHVVROQUEC-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.75
Rot. Bonds4

About 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 53201605) has the molecular formula C19H16BrN5O and a molecular weight of 410.28 g/mol. Its IUPAC name is 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID53201605
Molecular FormulaC19H16BrN5O
Molecular Weight410.28 g/mol
Exact Mass409.05
IUPAC Name7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1cc(Nc2ccccc2)nc2nn(Cc3ccc(Br)cc3)c(=O)n12
InChIInChI=1S/C19H16BrN5O/c1-13-11-17(21-16-5-3-2-4-6-16)22-18-23-24(19(26)25(13)18)12-14-7-9-15(20)10-8-14/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyMYLMCHVVROQUEC-UHFFFAOYSA-N
XLogP3.75
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methyl-7-[(2-methylphenyl)amino]-2-(propan-2-YL)-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-3-one
CID 53014980
N-(4-bromo-2-fluorophenyl)-2-[5-(4-fluorophenyl)-7-methyl-3-oxo-2H,3H-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 49665693
7-(4-fluoroanilino)-5-methyl-2-phenethyl[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one
CID 49667196
5-methyl-7-[(2-methylphenyl)amino]-2-(2-phenylethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 49667199
2-(4-fluorobenzyl)-5-methyl-7-(o-tolylamino)-[1,2,4]triazolo[4,3-a]pyrimidin-3(2H)-one
CID 49667203
7-[(3,5-Dimethylphenyl)amino]-2-ethyl-5-methyl-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-3-one
CID 53014985
2-[(4-Fluorophenyl)methyl]-5-methyl-7-[(4-methylphenyl)amino]-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-3-one
CID 53201571
2-[(3,5-Difluorophenyl)methyl]-7-[(4-fluorophenyl)amino]-5-methyl-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-3-one
CID 53201584
7-[(4-Fluoro-3-methylphenyl)amino]-5-methyl-2-propyl-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-3-one
CID 53201619
2-[(4-Bromo-2-fluorophenyl)methyl]-4-[4-(methylaminomethyl)phenyl]-1,2,4-triazol-3-one
CID 11567316
2-[(2-Fluorophenyl)methyl]-5-methyl-7-[(4-methylphenyl)amino]-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-3-one
CID 53201569
2-[(3-Fluorophenyl)methyl]-5-methyl-7-[(4-methylphenyl)amino]-2H,3H-[1,2,4]triazolo[4,3-A]pyrimidin-3-one
CID 53201570

Frequently Asked Questions

What is the IUPAC name of 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 53201605) is 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1cc(Nc2ccccc2)nc2nn(Cc3ccc(Br)cc3)c(=O)n12.
What is the InChIKey of 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is MYLMCHVVROQUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O/c1-13-11-17(21-16-5-3-2-4-6-16)22-18-23-24(19(26)25(13)18)12-14-7-9-15(20)10-8-14/h2-11H,12H2,1H3,(H,21,22,23).
What are the key properties of 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 410.28 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-2-[(4-bromophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 53201605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).