5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C18H13FN4O2 — CID 3564754

IUPAC5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C18H13FN4O2/c19-13-4-1-11(2-5-13)15-8-14(22-18-20-9-21-23(15)18)12-3-6-16-17(7-12)25-10-24-16/h1-9,15H,10H2,(H,20,21,22)
InChIKeyDSURMWCFFAOSDD-UHFFFAOYSA-N
MW336.33 g/mol
LogP3.20
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 3564754) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID3564754
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1
InChIInChI=1S/C18H13FN4O2/c19-13-4-1-11(2-5-13)15-8-14(22-18-20-9-21-23(15)18)12-3-6-16-17(7-12)25-10-24-16/h1-9,15H,10H2,(H,20,21,22)
InChIKeyDSURMWCFFAOSDD-UHFFFAOYSA-N
XLogP3.20
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 3564754) is 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccc(C2C=C(c3ccc4c(c3)OCO4)Nc3ncnn32)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is DSURMWCFFAOSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c19-13-4-1-11(2-5-13)15-8-14(22-18-20-9-21-23(15)18)12-3-6-16-17(7-12)25-10-24-16/h1-9,15H,10H2,(H,20,21,22).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 336.33 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3564754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).