7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine

C18H12Cl2FN5S — CID 18554453

IUPAC7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESFc1cccc(Cl)c1CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2FN5S/c19-12-6-4-11(5-7-12)8-26-17-16(24-25-26)18(23-10-22-17)27-9-13-14(20)2-1-3-15(13)21/h1-7,10H,8-9H2
InChIKeyVBIBEWFAAUMHBS-UHFFFAOYSA-N
MW420.30 g/mol
LogP5.01
Rot. Bonds5

About 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine

7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 18554453) has the molecular formula C18H12Cl2FN5S and a molecular weight of 420.30 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID18554453
Molecular FormulaC18H12Cl2FN5S
Molecular Weight420.30 g/mol
Exact Mass419.02
IUPAC Name7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESFc1cccc(Cl)c1CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2FN5S/c19-12-6-4-11(5-7-12)8-26-17-16(24-25-26)18(23-10-22-17)27-9-13-14(20)2-1-3-15(13)21/h1-7,10H,8-9H2
InChIKeyVBIBEWFAAUMHBS-UHFFFAOYSA-N
XLogP5.01
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine (CID 18554453) is 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine is Fc1cccc(Cl)c1CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is VBIBEWFAAUMHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN5S/c19-12-6-4-11(5-7-12)8-26-17-16(24-25-26)18(23-10-22-17)27-9-13-14(20)2-1-3-15(13)21/h1-7,10H,8-9H2.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 420.30 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 18554453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).