2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C21H20FN5S — CID 162653467

IUPAC2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C21H20FN5S/c1-14(2)18-12-19(23-17-10-8-16(22)9-11-17)27-20(24-18)25-21(26-27)28-13-15-6-4-3-5-7-15/h3-12,14,23H,13H2,1-2H3
InChIKeySUNKJHCSPLQSGF-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.42
Rot. Bonds6

About 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162653467) has the molecular formula C21H20FN5S and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162653467
Molecular FormulaC21H20FN5S
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCC(C)c1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C21H20FN5S/c1-14(2)18-12-19(23-17-10-8-16(22)9-11-17)27-20(24-18)25-21(26-27)28-13-15-6-4-3-5-7-15/h3-12,14,23H,13H2,1-2H3
InChIKeySUNKJHCSPLQSGF-UHFFFAOYSA-N
XLogP5.42
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162653467) is 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CC(C)c1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1.
What is the InChIKey of 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SUNKJHCSPLQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5S/c1-14(2)18-12-19(23-17-10-8-16(22)9-11-17)27-20(24-18)25-21(26-27)28-13-15-6-4-3-5-7-15/h3-12,14,23H,13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 393.49 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(4-fluorophenyl)-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162653467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).