5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C12H9FN6 — CID 136694946

IUPAC5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2cnnc2NC1c1ccc(F)cc1
InChIInChI=1S/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)19-6-16-18-12(19)17-10/h1-4,6,10H,15H2,(H,17,18)
InChIKeyPMIPHMTTZQZNCE-UHFFFAOYSA-N
MW256.24 g/mol
LogP1.23
Rot. Bonds1

About 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 136694946) has the molecular formula C12H9FN6 and a molecular weight of 256.24 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
PubChem CID136694946
Molecular FormulaC12H9FN6
Molecular Weight256.24 g/mol
Exact Mass256.09
IUPAC Name5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
SMILESN#CC1=C(N)n2cnnc2NC1c1ccc(F)cc1
InChIInChI=1S/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)19-6-16-18-12(19)17-10/h1-4,6,10H,15H2,(H,17,18)
InChIKeyPMIPHMTTZQZNCE-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5R)-7-amino-5-(4-fluorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 136853913
7-amino-5-(4-fluorophenyl)-2-pyridin-3-yl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 155810346
7-amino-5-(4-chlorophenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135646331
7-amino-5-phenyl-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135487451
2,6-diamino-4-(4-fluorophenyl)-4H-thiopyran-3,5-dicarbonitrile
CID 815709
(5S)-7-amino-5-(2,6-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135816958
(5R)-7-amino-5-(4-phenylmethoxyphenyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135914102
(7R)-5-amino-7-(4-fluorophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carbonitrile
CID 132545561
7-amino-5-phenyl-4,5-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
CID 3603328
(5R)-7-amino-5-(2,4-dichlorophenyl)-2-(trifluoromethyl)-4,5-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 135816955
(7R)-N-(4-fluorophenyl)-5-oxo-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxamide
CID 901251
7-(4-cyanophenyl)-5-methyl-3-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
CID 176509100

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 136694946) is 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is N#CC1=C(N)n2cnnc2NC1c1ccc(F)cc1.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
The InChIKey is PMIPHMTTZQZNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN6/c13-8-3-1-7(2-4-8)10-9(5-14)11(15)19-6-16-18-12(19)17-10/h1-4,6,10H,15H2,(H,17,18).
What are the key properties of 5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?
5-amino-7-(4-fluorophenyl)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 256.24 g/mol, XLogP of 1.23, 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)-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 136694946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).