N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C20H18FN5 — CID 178201764

IUPACN-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(F)cc1CCNc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C20H18FN5/c1-14-7-8-17(21)11-16(14)9-10-22-19-12-18(15-5-3-2-4-6-15)25-20-23-13-24-26(19)20/h2-8,11-13,22H,9-10H2,1H3
InChIKeyNIYIYNOCUSQKBQ-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.89
Rot. Bonds5

About N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 178201764) has the molecular formula C20H18FN5 and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID178201764
Molecular FormulaC20H18FN5
Molecular Weight347.40 g/mol
Exact Mass347.15
IUPAC NameN-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1ccc(F)cc1CCNc1cc(-c2ccccc2)nc2ncnn12
InChIInChI=1S/C20H18FN5/c1-14-7-8-17(21)11-16(14)9-10-22-19-12-18(15-5-3-2-4-6-15)25-20-23-13-24-26(19)20/h2-8,11-13,22H,9-10H2,1H3
InChIKeyNIYIYNOCUSQKBQ-UHFFFAOYSA-N
XLogP3.89
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 178201764) is N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1ccc(F)cc1CCNc1cc(-c2ccccc2)nc2ncnn12.
What is the InChIKey of N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is NIYIYNOCUSQKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5/c1-14-7-8-17(21)11-16(14)9-10-22-19-12-18(15-5-3-2-4-6-15)25-20-23-13-24-26(19)20/h2-8,11-13,22H,9-10H2,1H3.
What are the key properties of N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 347.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-2-methylphenyl)ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 178201764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).