2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C22H17Cl2N7S — CID 164618020

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-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(SCc3c(Cl)cccc3Cl)nc2n1
InChIInChI=1S/C22H17Cl2N7S/c1-13-10-20(26-19-11-18(28-29-19)14-6-3-2-4-7-14)31-21(25-13)27-22(30-31)32-12-15-16(23)8-5-9-17(15)24/h2-11H,12H2,1H3,(H2,26,28,29)
InChIKeyANHWEGFUEBHJNT-UHFFFAOYSA-N
MW482.40 g/mol
LogP6.17
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164618020) has the molecular formula C22H17Cl2N7S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164618020
Molecular FormulaC22H17Cl2N7S
Molecular Weight482.40 g/mol
Exact Mass481.06
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-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(SCc3c(Cl)cccc3Cl)nc2n1
InChIInChI=1S/C22H17Cl2N7S/c1-13-10-20(26-19-11-18(28-29-19)14-6-3-2-4-7-14)31-21(25-13)27-22(30-31)32-12-15-16(23)8-5-9-17(15)24/h2-11H,12H2,1H3,(H2,26,28,29)
InChIKeyANHWEGFUEBHJNT-UHFFFAOYSA-N
XLogP6.17
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164618020) is 2-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)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-[(2,6-dichlorophenyl)methylsulfanyl]-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(SCc3c(Cl)cccc3Cl)nc2n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is ANHWEGFUEBHJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N7S/c1-13-10-20(26-19-11-18(28-29-19)14-6-3-2-4-7-14)31-21(25-13)27-22(30-31)32-12-15-16(23)8-5-9-17(15)24/h2-11H,12H2,1H3,(H2,26,28,29).
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-methyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(2,6-dichlorophenyl)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 482.40 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)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 164618020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).