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

C23H21N7OS — CID 164623507

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CSc2nc3nc(C)cc(Nc4cc(-c5ccccc5)[nH]n4)n3n2)cc1
InChIInChI=1S/C23H21N7OS/c1-15-12-21(25-20-13-19(27-28-20)17-6-4-3-5-7-17)30-22(24-15)26-23(29-30)32-14-16-8-10-18(31-2)11-9-16/h3-13H,14H2,1-2H3,(H2,25,27,28)
InChIKeyQYLGQRGCXDNYSU-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.87
Rot. Bonds7

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

2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164623507) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164623507
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CSc2nc3nc(C)cc(Nc4cc(-c5ccccc5)[nH]n4)n3n2)cc1
InChIInChI=1S/C23H21N7OS/c1-15-12-21(25-20-13-19(27-28-20)17-6-4-3-5-7-17)30-22(24-15)26-23(29-30)32-14-16-8-10-18(31-2)11-9-16/h3-13H,14H2,1-2H3,(H2,25,27,28)
InChIKeyQYLGQRGCXDNYSU-UHFFFAOYSA-N
XLogP4.87
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(4-methoxyphenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1392482
2-{[(3-Fluoro-4-methoxyphenyl)methyl]sulfanyl}-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2508326
2-[({5-[(3-Methoxybenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}methyl)sulfanyl]-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
CID 1818178
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyquinazolin-4-amine
CID 9901505
2-(4-methoxyphenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 9925230
10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-5-thia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 10178898
2-(2-methoxyphenylthio)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 10292186
3-(5-(3-amino-3-methylbutyl)-2-methoxyphenyl)-N-(2,4-difluorophenyl)-1H-pyrazolo[3,4-b]pyridin-6-amine
CID 11510421
6-(4-methoxyphenyl)-7-methyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 122417980
2-(4-Methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754796
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
N-[2-(4-methoxyphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 3227271

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164623507) is 2-[(4-methoxyphenyl)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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is COc1ccc(CSc2nc3nc(C)cc(Nc4cc(-c5ccccc5)[nH]n4)n3n2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QYLGQRGCXDNYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-15-12-21(25-20-13-19(27-28-20)17-6-4-3-5-7-17)30-22(24-15)26-23(29-30)32-14-16-8-10-18(31-2)11-9-16/h3-13H,14H2,1-2H3,(H2,25,27,28).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-methoxyphenyl)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 443.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)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 164623507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).