4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol

C17H13FN4O — CID 4044813

IUPAC4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
SMILESOc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C17H13FN4O/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(23)8-4-12)22-17(21-15)19-10-20-22/h1-10,16,23H,(H,19,20,21)
InChIKeyCTDSQJNBYQTAGJ-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.18
Rot. Bonds2

About 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol

4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol (PubChem CID 4044813) has the molecular formula C17H13FN4O and a molecular weight of 308.32 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
PubChem CID4044813
Molecular FormulaC17H13FN4O
Molecular Weight308.32 g/mol
Exact Mass308.11
IUPAC Name4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
SMILESOc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C17H13FN4O/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(23)8-4-12)22-17(21-15)19-10-20-22/h1-10,16,23H,(H,19,20,21)
InChIKeyCTDSQJNBYQTAGJ-UHFFFAOYSA-N
XLogP3.18
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol?
The IUPAC name of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol (CID 4044813) is 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol?
The canonical SMILES for 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol is Oc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol?
The InChIKey is CTDSQJNBYQTAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O/c18-13-5-1-11(2-6-13)15-9-16(12-3-7-14(23)8-4-12)22-17(21-15)19-10-20-22/h1-10,16,23H,(H,19,20,21).
What are the key properties of 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol?
4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol has a molecular weight of 308.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol is sourced from PubChem (CID 4044813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).