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

C24H19N7S2 — CID 164621556

IUPAC2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3csc4ccccc34)nc2n1
InChIInChI=1S/C24H19N7S2/c1-15-11-22(26-21-12-19(28-29-21)16-7-3-2-4-8-16)31-23(25-15)27-24(30-31)33-14-17-13-32-20-10-6-5-9-18(17)20/h2-13H,14H2,1H3,(H2,26,28,29)
InChIKeyDETHJQZUTIQBTK-UHFFFAOYSA-N
MW469.60 g/mol
LogP6.07
Rot. Bonds6

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

2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164621556) has the molecular formula C24H19N7S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164621556
Molecular FormulaC24H19N7S2
Molecular Weight469.60 g/mol
Exact Mass469.11
IUPAC Name2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3csc4ccccc34)nc2n1
InChIInChI=1S/C24H19N7S2/c1-15-11-22(26-21-12-19(28-29-21)16-7-3-2-4-8-16)31-23(25-15)27-24(30-31)33-14-17-13-32-20-10-6-5-9-18(17)20/h2-13H,14H2,1H3,(H2,26,28,29)
InChIKeyDETHJQZUTIQBTK-UHFFFAOYSA-N
XLogP6.07
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164621556) is 2-(1-benzothiophen-3-ylmethylsulfanyl)-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-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2cc(-c3ccccc3)[nH]n2)n2nc(SCc3csc4ccccc34)nc2n1.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is DETHJQZUTIQBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7S2/c1-15-11-22(26-21-12-19(28-29-21)16-7-3-2-4-8-16)31-23(25-15)27-24(30-31)33-14-17-13-32-20-10-6-5-9-18(17)20/h2-13H,14H2,1H3,(H2,26,28,29).
What are the key properties of 2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 469.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylsulfanyl)-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164621556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).