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

C26H21N7S — CID 164609833

IUPAC5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cccc4ccccc34)nc2n1
InChIInChI=1S/C26H21N7S/c1-17-14-24(28-23-15-22(30-31-23)19-9-3-2-4-10-19)33-25(27-17)29-26(32-33)34-16-20-12-7-11-18-8-5-6-13-21(18)20/h2-15H,16H2,1H3,(H2,28,30,31)
InChIKeyRTGFZJFOKXHWOK-UHFFFAOYSA-N
MW463.57 g/mol
LogP6.01
Rot. Bonds6

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

5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164609833) has the molecular formula C26H21N7S and a molecular weight of 463.57 g/mol. Its IUPAC name is 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164609833
Molecular FormulaC26H21N7S
Molecular Weight463.57 g/mol
Exact Mass463.16
IUPAC Name5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cccc4ccccc34)nc2n1
InChIInChI=1S/C26H21N7S/c1-17-14-24(28-23-15-22(30-31-23)19-9-3-2-4-10-19)33-25(27-17)29-26(32-33)34-16-20-12-7-11-18-8-5-6-13-21(18)20/h2-15H,16H2,1H3,(H2,28,30,31)
InChIKeyRTGFZJFOKXHWOK-UHFFFAOYSA-N
XLogP6.01
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164609833) is 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-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-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3cccc4ccccc34)nc2n1.
What is the InChIKey of 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RTGFZJFOKXHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7S/c1-17-14-24(28-23-15-22(30-31-23)19-9-3-2-4-10-19)33-25(27-17)29-26(32-33)34-16-20-12-7-11-18-8-5-6-13-21(18)20/h2-15H,16H2,1H3,(H2,28,30,31).
What are the key properties of 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 463.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(naphthalen-1-ylmethylsulfanyl)-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164609833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).