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

C15H16FN5S — CID 162661838

IUPACN-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1
InChIInChI=1S/C15H16FN5S/c1-3-8-22-15-19-14-17-10(2)9-13(21(14)20-15)18-12-6-4-11(16)5-7-12/h4-7,9,18H,3,8H2,1-2H3
InChIKeyBPWYBJXBLUUWJK-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.82
Rot. Bonds5

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

N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162661838) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162661838
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC NameN-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1
InChIInChI=1S/C15H16FN5S/c1-3-8-22-15-19-14-17-10(2)9-13(21(14)20-15)18-12-6-4-11(16)5-7-12/h4-7,9,18H,3,8H2,1-2H3
InChIKeyBPWYBJXBLUUWJK-UHFFFAOYSA-N
XLogP3.82
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.82
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-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162661838) is N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1.
What is the InChIKey of N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BPWYBJXBLUUWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5S/c1-3-8-22-15-19-14-17-10(2)9-13(21(14)20-15)18-12-6-4-11(16)5-7-12/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-fluorophenyl)-5-methyl-2-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 317.39 g/mol, XLogP of 3.82, 5 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-propylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162661838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).