3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one

C14H12FN5O — CID 2813777

IUPAC3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C14H12FN5O/c1-2-7-19-9-16-13-12(14(19)21)17-18-20(13)8-10-3-5-11(15)6-4-10/h2-6,9H,1,7-8H2
InChIKeyNEASZVINZBHIAM-UHFFFAOYSA-N
MW285.28 g/mol
LogP1.36
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one

3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 2813777) has the molecular formula C14H12FN5O and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
PubChem CID2813777
Molecular FormulaC14H12FN5O
Molecular Weight285.28 g/mol
Exact Mass285.10
IUPAC Name3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
SMILESC=CCn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C14H12FN5O/c1-2-7-19-9-16-13-12(14(19)21)17-18-20(13)8-10-3-5-11(15)6-4-10/h2-6,9H,1,7-8H2
InChIKeyNEASZVINZBHIAM-UHFFFAOYSA-N
XLogP1.36
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one 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-Benzyl-5-methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135447439
3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
5-Amino-1-benzyl-1H-1,2,3-triazole-4-carboxamide
CID 225435
3-(3,4-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200044
3-(3,5-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200053
2-[3-(4-fluorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869586
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
1-benzyl-N-methyl-5-[(trifluoroacetyl)amino]-1H-1,2,3-triazole-4-carboxamide
CID 713871
ethyl 2-(3-(4-fluorobenzyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)acetate
CID 2814605
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807
3-(4-fluorobenzyl)-6-(2-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3236219

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one (CID 2813777) is 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is C=CCn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NEASZVINZBHIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O/c1-2-7-19-9-16-13-12(14(19)21)17-18-20(13)8-10-3-5-11(15)6-4-10/h2-6,9H,1,7-8H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one?
3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 285.28 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 2813777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).