5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

C12H9FN6 — CID 4890857

IUPAC5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Nc2ncnn2C1c1ccc(F)cc1
InChIInChI=1S/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)18-12-16-6-17-19(10)12/h1-4,6,10H,15H2,(H,16,17,18)
InChIKeyWFXQUQBGACURTA-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.13
Rot. Bonds1

About 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 4890857) has the molecular formula C12H9FN6 and a molecular weight of 256.24 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID4890857
Molecular FormulaC12H9FN6
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)Nc2ncnn2C1c1ccc(F)cc1
InChIInChI=1S/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)18-12-16-6-17-19(10)12/h1-4,6,10H,15H2,(H,16,17,18)
InChIKeyWFXQUQBGACURTA-UHFFFAOYSA-N
XLogP1.13
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile (CID 4890857) is 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is N#CC1=C(N)Nc2ncnn2C1c1ccc(F)cc1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is WFXQUQBGACURTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)18-12-16-6-17-19(10)12/h1-4,6,10H,15H2,(H,16,17,18).
What are the key properties of 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile?
5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 256.24 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 4890857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).