3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine

C19H13FN8 — CID 58691441

IUPAC3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESFc1cccc(-n2nnc3cnc(Nc4cccc(-c5ccn[nH]5)c4)nc32)c1
InChIInChI=1S/C19H13FN8/c20-13-4-2-6-15(10-13)28-18-17(26-27-28)11-21-19(24-18)23-14-5-1-3-12(9-14)16-7-8-22-25-16/h1-11H,(H,22,25)(H,21,23,24)
InChIKeyFPLLGLWLJCAZGK-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.48
Rot. Bonds4

About 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine

3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 58691441) has the molecular formula C19H13FN8 and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID58691441
Molecular FormulaC19H13FN8
Molecular Weight372.37 g/mol
Exact Mass372.12
IUPAC Name3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESFc1cccc(-n2nnc3cnc(Nc4cccc(-c5ccn[nH]5)c4)nc32)c1
InChIInChI=1S/C19H13FN8/c20-13-4-2-6-15(10-13)28-18-17(26-27-28)11-21-19(24-18)23-14-5-1-3-12(9-14)16-7-8-22-25-16/h1-11H,(H,22,25)(H,21,23,24)
InChIKeyFPLLGLWLJCAZGK-UHFFFAOYSA-N
XLogP3.48
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine (CID 58691441) is 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine is Fc1cccc(-n2nnc3cnc(Nc4cccc(-c5ccn[nH]5)c4)nc32)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is FPLLGLWLJCAZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN8/c20-13-4-2-6-15(10-13)28-18-17(26-27-28)11-21-19(24-18)23-14-5-1-3-12(9-14)16-7-8-22-25-16/h1-11H,(H,22,25)(H,21,23,24).
What are the key properties of 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine?
3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 372.37 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[3-(1H-pyrazol-5-yl)phenyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 58691441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).