N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H18FN5S — CID 162674451

IUPACN-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCCc3ccccc3)nc2n1
InChIInChI=1S/C20H18FN5S/c1-14-13-18(23-17-9-7-16(21)8-10-17)26-19(22-14)24-20(25-26)27-12-11-15-5-3-2-4-6-15/h2-10,13,23H,11-12H2,1H3
InChIKeyCTQBPHQGRJLGCP-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.65
Rot. Bonds6

About N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162674451) has the molecular formula C20H18FN5S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162674451
Molecular FormulaC20H18FN5S
Molecular Weight379.46 g/mol
Exact Mass379.13
IUPAC NameN-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCCc3ccccc3)nc2n1
InChIInChI=1S/C20H18FN5S/c1-14-13-18(23-17-9-7-16(21)8-10-17)26-19(22-14)24-20(25-26)27-12-11-15-5-3-2-4-6-15/h2-10,13,23H,11-12H2,1H3
InChIKeyCTQBPHQGRJLGCP-UHFFFAOYSA-N
XLogP4.65
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162674451) is N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(F)cc2)n2nc(SCCc3ccccc3)nc2n1.
What is the InChIKey of N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CTQBPHQGRJLGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S/c1-14-13-18(23-17-9-7-16(21)8-10-17)26-19(22-14)24-20(25-26)27-12-11-15-5-3-2-4-6-15/h2-10,13,23H,11-12H2,1H3.
What are the key properties of N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 379.46 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-methyl-2-(2-phenylethylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162674451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).