5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C18H18FN5O — CID 3535721

IUPAC5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21
InChIInChI=1S/C18H18FN5O/c1-25-16-5-3-2-4-13(16)15-10-14(11-6-8-12(19)9-7-11)21-18-22-17(20)23-24(15)18/h2-9,14-15H,10H2,1H3,(H3,20,21,22,23)
InChIKeyVBZXBCVNGSYIHF-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.15
Rot. Bonds3

About 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 3535721) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID3535721
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCOc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21
InChIInChI=1S/C18H18FN5O/c1-25-16-5-3-2-4-13(16)15-10-14(11-6-8-12(19)9-7-11)21-18-22-17(20)23-24(15)18/h2-9,14-15H,10H2,1H3,(H3,20,21,22,23)
InChIKeyVBZXBCVNGSYIHF-UHFFFAOYSA-N
XLogP3.15
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 3535721) is 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is COc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21.
What is the InChIKey of 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is VBZXBCVNGSYIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-25-16-5-3-2-4-13(16)15-10-14(11-6-8-12(19)9-7-11)21-18-22-17(20)23-24(15)18/h2-9,14-15H,10H2,1H3,(H3,20,21,22,23).
What are the key properties of 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 339.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(2-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 3535721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).