3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

C11H12FN4+ — CID 136719718

IUPAC3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
SMILESFc1ccccc1-c1[nH]nc2[n+]1CCCN2
InChIInChI=1S/C11H11FN4/c12-9-5-2-1-4-8(9)10-14-15-11-13-6-3-7-16(10)11/h1-2,4-5H,3,6-7H2,(H,13,15)/p+1
InChIKeyMRYZYTPKQOGKLJ-UHFFFAOYSA-O
MW219.24 g/mol
LogP1.32
Rot. Bonds1

About 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium

3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (PubChem CID 136719718) has the molecular formula C11H12FN4+ and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
PubChem CID136719718
Molecular FormulaC11H12FN4+
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
SMILESFc1ccccc1-c1[nH]nc2[n+]1CCCN2
InChIInChI=1S/C11H11FN4/c12-9-5-2-1-4-8(9)10-14-15-11-13-6-3-7-16(10)11/h1-2,4-5H,3,6-7H2,(H,13,15)/p+1
InChIKeyMRYZYTPKQOGKLJ-UHFFFAOYSA-O
XLogP1.32
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyridin-2-yl-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium
CID 136719732
5-(2-fluorophenyl)-N-methyl-1H-pyrazol-3-amine
CID 63048813
3-(2-fluorophenyl)-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine
CID 84647313
3-(2-fluorophenyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-imine
CID 136923954
[3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110249747
1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
CID 114697184
3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 175702087
N-(1-carbamoylcyclopentyl)-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 74243439
1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine;dihydrochloride
CID 155821881
3-(2-fluorophenyl)-1H-pyrazole-5-carbaldehyde
CID 62111677
5-(2-fluorophenyl)-3H-1,3,4-oxadiazol-2-one
CID 24902248
3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71254121

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The IUPAC name of 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium (CID 136719718) is 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium.
What is the SMILES notation for 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The canonical SMILES for 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is Fc1ccccc1-c1[nH]nc2[n+]1CCCN2.
What is the InChIKey of 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
The InChIKey is MRYZYTPKQOGKLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11FN4/c12-9-5-2-1-4-8(9)10-14-15-11-13-6-3-7-16(10)11/h1-2,4-5H,3,6-7H2,(H,13,15)/p+1.
What are the key properties of 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium?
3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium has a molecular weight of 219.24 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium is sourced from PubChem (CID 136719718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).