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

C24H22BrN7S — CID 164619278

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(Cn2ccc(Nc3cc(C)nc4nc(SCc5ccc(Br)cc5)nn34)n2)cc1
InChIInChI=1S/C24H22BrN7S/c1-16-3-5-18(6-4-16)14-31-12-11-21(29-31)27-22-13-17(2)26-23-28-24(30-32(22)23)33-15-19-7-9-20(25)10-8-19/h3-13H,14-15H2,1-2H3,(H,27,29)
InChIKeyULYWCJMLPKDTTD-UHFFFAOYSA-N
MW520.46 g/mol
LogP5.78
Rot. Bonds7

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

2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164619278) has the molecular formula C24H22BrN7S and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164619278
Molecular FormulaC24H22BrN7S
Molecular Weight520.46 g/mol
Exact Mass519.08
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(Cn2ccc(Nc3cc(C)nc4nc(SCc5ccc(Br)cc5)nn34)n2)cc1
InChIInChI=1S/C24H22BrN7S/c1-16-3-5-18(6-4-16)14-31-12-11-21(29-31)27-22-13-17(2)26-23-28-24(30-32(22)23)33-15-19-7-9-20(25)10-8-19/h3-13H,14-15H2,1-2H3,(H,27,29)
InChIKeyULYWCJMLPKDTTD-UHFFFAOYSA-N
XLogP5.78
TPSA72.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.46
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-bromo-5-phenyl-N-(pyrimidin-5-ylmethyl)pyrazolo(1,5-a)pyridin-7-amine
CID 10317619
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 23586143
N-[(E)-(4-bromophenyl)methylideneamino]-3-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70684909
N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56682663
N-(3-bromophenyl)-6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118725831
N-(3-bromophenyl)-6-ethylsulfanyl-1-(2-phenylpropyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118725868
N-(3-bromophenyl)-1-(2-chloro-2-phenylethyl)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 118725879
6-N-[(4-bromophenyl)methyl]-4-N-(5-methyl-1H-pyrazol-3-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 168278929
1-[4-(4-Bromophenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 56675298
2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylquinazolin-2-yl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164615938
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 44408691
US9018217, 6-Bromo-5,7-dimethyl-2-(1-methyl-4-phenyl-1H-imidazol-2-ylmethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyridine
CID 44547219

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 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) is 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1ccc(Cn2ccc(Nc3cc(C)nc4nc(SCc5ccc(Br)cc5)nn34)n2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ULYWCJMLPKDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN7S/c1-16-3-5-18(6-4-16)14-31-12-11-21(29-31)27-22-13-17(2)26-23-28-24(30-32(22)23)33-15-19-7-9-20(25)10-8-19/h3-13H,14-15H2,1-2H3,(H,27,29).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 520.46 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164619278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).