2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H16FN5O — CID 53045555

IUPAC2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3ccc(F)cc3)[nH]n12
InChIInChI=1S/C22H16FN5O/c23-17-8-5-15(6-9-17)21-26-22-25-19(12-20(29)28(22)27-21)13-24-18-10-7-14-3-1-2-4-16(14)11-18/h1-12,24H,13H2,(H,25,26,27)
InChIKeyHFAQOWWZKMGHBI-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.99
Rot. Bonds4

About 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53045555) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53045555
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3ccc(F)cc3)[nH]n12
InChIInChI=1S/C22H16FN5O/c23-17-8-5-15(6-9-17)21-26-22-25-19(12-20(29)28(22)27-21)13-24-18-10-7-14-3-1-2-4-16(14)11-18/h1-12,24H,13H2,(H,25,26,27)
InChIKeyHFAQOWWZKMGHBI-UHFFFAOYSA-N
XLogP3.99
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53045555) is 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CNc2ccc3ccccc3c2)nc2nc(-c3ccc(F)cc3)[nH]n12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HFAQOWWZKMGHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c23-17-8-5-15(6-9-17)21-26-22-25-19(12-20(29)28(22)27-21)13-24-18-10-7-14-3-1-2-4-16(14)11-18/h1-12,24H,13H2,(H,25,26,27).
What are the key properties of 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 385.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[(naphthalen-2-ylamino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53045555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).