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

C23H21N7S — CID 164614813

IUPAC5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCCc3ccccc3)nc2n1
InChIInChI=1S/C23H21N7S/c1-16-14-21(25-20-15-19(27-28-20)18-10-6-3-7-11-18)30-22(24-16)26-23(29-30)31-13-12-17-8-4-2-5-9-17/h2-11,14-15H,12-13H2,1H3,(H2,25,27,28)
InChIKeyZDARPLJJFAPQGH-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.90
Rot. Bonds7

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

5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164614813) has the molecular formula C23H21N7S and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164614813
Molecular FormulaC23H21N7S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCCc3ccccc3)nc2n1
InChIInChI=1S/C23H21N7S/c1-16-14-21(25-20-15-19(27-28-20)18-10-6-3-7-11-18)30-22(24-16)26-23(29-30)31-13-12-17-8-4-2-5-9-17/h2-11,14-15H,12-13H2,1H3,(H2,25,27,28)
InChIKeyZDARPLJJFAPQGH-UHFFFAOYSA-N
XLogP4.90
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine;dihydrochloride
CID 45262126
2-benzylsulfanyl-5-methyl-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine;hydrochloride
CID 12915212
6-methyl-2-phenyl-N-(5-phenyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 10131417
2-benzylsulfanyl-7-cyclopropyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 19757484
N-ethyl-5-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 20961806
5,6,7-trimethyl-2-[2-(4-methylphenyl)ethylsulfanyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 91643048
2-benzylsulfanyl-7-methoxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2766508
2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134010697
2-[(4-bromophenyl)methylsulfanyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 164627416
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 36703450
2-N,6-N-bis(5-phenyl-1H-pyrazol-3-yl)pyridine-2,6-diamine
CID 139220875
(5-methyl-2-prop-2-ynylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)hydrazine
CID 155544121

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164614813) is 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCCc3ccccc3)nc2n1.
What is the InChIKey of 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ZDARPLJJFAPQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7S/c1-16-14-21(25-20-15-19(27-28-20)18-10-6-3-7-11-18)30-22(24-16)26-23(29-30)31-13-12-17-8-4-2-5-9-17/h2-11,14-15H,12-13H2,1H3,(H2,25,27,28).
What are the key properties of 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 427.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-phenylethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164614813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).