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

C22H17BrClN7S — CID 164621032

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C22H17BrClN7S/c1-13-10-20(26-19-11-18(28-29-19)15-4-8-17(24)9-5-15)31-21(25-13)27-22(30-31)32-12-14-2-6-16(23)7-3-14/h2-11H,12H2,1H3,(H2,26,28,29)
InChIKeyVDMOSOKWIXSCJX-UHFFFAOYSA-N
MW526.85 g/mol
LogP6.27
Rot. Bonds6

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

2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164621032) has the molecular formula C22H17BrClN7S and a molecular weight of 526.85 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164621032
Molecular FormulaC22H17BrClN7S
Molecular Weight526.85 g/mol
Exact Mass525.01
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n2nc(SCc3ccc(Br)cc3)nc2n1
InChIInChI=1S/C22H17BrClN7S/c1-13-10-20(26-19-11-18(28-29-19)15-4-8-17(24)9-5-15)31-21(25-13)27-22(30-31)32-12-14-2-6-16(23)7-3-14/h2-11H,12H2,1H3,(H2,26,28,29)
InChIKeyVDMOSOKWIXSCJX-UHFFFAOYSA-N
XLogP6.27
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[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

Related Compounds

1H-Pyrazol-5-amine, 1-(4-(4-bromophenyl)-2-thiazolyl)-3-(4-chlorophenyl)-
CID 1498367
2-[(4-bromophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162643781
2-[(4-chlorophenyl)methylsulfanyl]-N-(4-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162653265
2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-6-pentyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164612212
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164613360
5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164614813
5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164616807
2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164617053
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164618020
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
5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164619249
2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164619278

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164621032) is 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n2nc(SCc3ccc(Br)cc3)nc2n1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VDMOSOKWIXSCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN7S/c1-13-10-20(26-19-11-18(28-29-19)15-4-8-17(24)9-5-15)31-21(25-13)27-22(30-31)32-12-14-2-6-16(23)7-3-14/h2-11H,12H2,1H3,(H2,26,28,29).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 526.85 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164621032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).