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

C23H20ClN7S — CID 164617053

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Nc2cc(-c3ccccc3)[nH]n2)c1C
InChIInChI=1S/C23H20ClN7S/c1-14-15(2)25-22-27-23(32-13-16-8-10-18(24)11-9-16)30-31(22)21(14)26-20-12-19(28-29-20)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,26,28,29)
InChIKeyCFPKBIUMJASQBV-UHFFFAOYSA-N
MW461.98 g/mol
LogP5.82
Rot. Bonds6

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

2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 164617053) has the molecular formula C23H20ClN7S and a molecular weight of 461.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID164617053
Molecular FormulaC23H20ClN7S
Molecular Weight461.98 g/mol
Exact Mass461.12
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Nc2cc(-c3ccccc3)[nH]n2)c1C
InChIInChI=1S/C23H20ClN7S/c1-14-15(2)25-22-27-23(32-13-16-8-10-18(24)11-9-16)30-31(22)21(14)26-20-12-19(28-29-20)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,26,28,29)
InChIKeyCFPKBIUMJASQBV-UHFFFAOYSA-N
XLogP5.82
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 164617053) is 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-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-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1nc2nc(SCc3ccc(Cl)cc3)nn2c(Nc2cc(-c3ccccc3)[nH]n2)c1C.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CFPKBIUMJASQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7S/c1-14-15(2)25-22-27-23(32-13-16-8-10-18(24)11-9-16)30-31(22)21(14)26-20-12-19(28-29-20)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,26,28,29).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 461.98 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethyl-N-(5-phenyl-1H-pyrazol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 164617053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).