2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C22H18BrN7S — CID 164618239

IUPAC2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cccc(Br)c3)nc2n1
InChIInChI=1S/C22H18BrN7S/c1-14-10-20(25-19-12-18(27-28-19)16-7-3-2-4-8-16)30-21(24-14)26-22(29-30)31-13-15-6-5-9-17(23)11-15/h2-12H,13H2,1H3,(H2,25,27,28)
InChIKeyWGKANMQSAVAZEG-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.62
Rot. Bonds6

About 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164618239) has the molecular formula C22H18BrN7S and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164618239
Molecular FormulaC22H18BrN7S
Molecular Weight492.41 g/mol
Exact Mass491.05
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cccc(Br)c3)nc2n1
InChIInChI=1S/C22H18BrN7S/c1-14-10-20(25-19-12-18(27-28-19)16-7-3-2-4-8-16)30-21(24-14)26-22(29-30)31-13-15-6-5-9-17(23)11-15/h2-12H,13H2,1H3,(H2,25,27,28)
InChIKeyWGKANMQSAVAZEG-UHFFFAOYSA-N
XLogP5.62
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164618239) is 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cccc(Br)c3)nc2n1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WGKANMQSAVAZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN7S/c1-14-10-20(25-19-12-18(27-28-19)16-7-3-2-4-8-16)30-21(24-14)26-22(29-30)31-13-15-6-5-9-17(23)11-15/h2-12H,13H2,1H3,(H2,25,27,28).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 492.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164618239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).