2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H12Cl2FN5S — CID 1475329

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(-c2ccc(Cl)cc2)cnc2nc(SCc3c(F)cccc3Cl)nn12
InChIInChI=1S/C18H12Cl2FN5S/c19-11-6-4-10(5-7-11)12-8-23-17-24-18(25-26(17)16(12)22)27-9-13-14(20)2-1-3-15(13)21/h1-8H,9,22H2
InChIKeyWZPWGUXMDKNPJR-UHFFFAOYSA-N
MW420.30 g/mol
LogP5.11
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 1475329) has the molecular formula C18H12Cl2FN5S and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID1475329
Molecular FormulaC18H12Cl2FN5S
Molecular Weight420.30 g/mol
Exact Mass419.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESNc1c(-c2ccc(Cl)cc2)cnc2nc(SCc3c(F)cccc3Cl)nn12
InChIInChI=1S/C18H12Cl2FN5S/c19-11-6-4-10(5-7-11)12-8-23-17-24-18(25-26(17)16(12)22)27-9-13-14(20)2-1-3-15(13)21/h1-8H,9,22H2
InChIKeyWZPWGUXMDKNPJR-UHFFFAOYSA-N
XLogP5.11
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 1475329) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Nc1c(-c2ccc(Cl)cc2)cnc2nc(SCc3c(F)cccc3Cl)nn12.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WZPWGUXMDKNPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN5S/c19-11-6-4-10(5-7-11)12-8-23-17-24-18(25-26(17)16(12)22)27-9-13-14(20)2-1-3-15(13)21/h1-8H,9,22H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 420.30 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 1475329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).