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

C20H18FN5S — CID 162661643

IUPAC2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C20H18FN5S/c1-2-16-12-18(22-17-10-8-15(21)9-11-17)26-19(23-16)24-20(25-26)27-13-14-6-4-3-5-7-14/h3-12,22H,2,13H2,1H3
InChIKeyCDWNEVWOKIIVCJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.86
Rot. Bonds6

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

2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 162661643) has the molecular formula C20H18FN5S and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID162661643
Molecular FormulaC20H18FN5S
Molecular Weight379.46 g/mol
Exact Mass379.13
IUPAC Name2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1
InChIInChI=1S/C20H18FN5S/c1-2-16-12-18(22-17-10-8-15(21)9-11-17)26-19(23-16)24-20(25-26)27-13-14-6-4-3-5-7-14/h3-12,22H,2,13H2,1H3
InChIKeyCDWNEVWOKIIVCJ-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 162661643) is 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccccc3)nc2n1.
What is the InChIKey of 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CDWNEVWOKIIVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5S/c1-2-16-12-18(22-17-10-8-15(21)9-11-17)26-19(23-16)24-20(25-26)27-13-14-6-4-3-5-7-14/h3-12,22H,2,13H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 379.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-ethyl-N-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 162661643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).