N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H20FN5S — CID 162644372

IUPACN-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCCCc3ccccc3)nc2n1
InChIInChI=1S/C21H20FN5S/c1-15-14-19(24-18-11-9-17(22)10-12-18)27-20(23-15)25-21(26-27)28-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14,24H,5,8,13H2,1H3
InChIKeyGQRMJFJUNABWOI-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.04
Rot. Bonds7

About N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162644372) has the molecular formula C21H20FN5S and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162644372
Molecular FormulaC21H20FN5S
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC NameN-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc(F)cc2)n2nc(SCCCc3ccccc3)nc2n1
InChIInChI=1S/C21H20FN5S/c1-15-14-19(24-18-11-9-17(22)10-12-18)27-20(23-15)25-21(26-27)28-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14,24H,5,8,13H2,1H3
InChIKeyGQRMJFJUNABWOI-UHFFFAOYSA-N
XLogP5.04
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162644372) is N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc(F)cc2)n2nc(SCCCc3ccccc3)nc2n1.
What is the InChIKey of N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is GQRMJFJUNABWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5S/c1-15-14-19(24-18-11-9-17(22)10-12-18)27-20(23-15)25-21(26-27)28-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14,24H,5,8,13H2,1H3.
What are the key properties of N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(4-fluorophenyl)-5-methyl-2-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 393.49 g/mol, XLogP of 5.04, 7 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-(3-phenylpropylsulfanyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162644372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).