1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole

C13H12FN3O — CID 157041290

IUPAC1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole
SMILESFc1cccc(-c2cn(C3C=CCOC3)nn2)c1
InChIInChI=1S/C13H12FN3O/c14-11-4-1-3-10(7-11)13-8-17(16-15-13)12-5-2-6-18-9-12/h1-5,7-8,12H,6,9H2
InChIKeyFFWHEVOHGMVBDE-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.21
Rot. Bonds2

About 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole

1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole (PubChem CID 157041290) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole
PubChem CID157041290
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole
SMILESFc1cccc(-c2cn(C3C=CCOC3)nn2)c1
InChIInChI=1S/C13H12FN3O/c14-11-4-1-3-10(7-11)13-8-17(16-15-13)12-5-2-6-18-9-12/h1-5,7-8,12H,6,9H2
InChIKeyFFWHEVOHGMVBDE-UHFFFAOYSA-N
XLogP2.21
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4-phenyltriazol-1-yl)acetate
CID 1228917
4-Phenyl-1-(3-phenylmethoxypropyl)triazole
CID 24789348
methyl 2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetate
CID 53318640
1-Benzyl-4-(4-fluorophenyl)triazole
CID 24776974
1-benzyl-4-(4,5-dihydrooxazol-2-yl)-1H-1,2,3-triazole
CID 44445274
4-(4,5-dihydrooxazol-2-yl)-1-phenethyl-1H-1,2,3-triazole
CID 44445275
4-(4,5-dihydrooxazol-2-yl)-1-(3-phenylpropyl)-1H-1,2,3-triazole
CID 44445276
4-(3-Fluorophenyl)-1-heptyl-1H-1,2,3-triazole
CID 11983808
1-Benzyl-4-(2-fluorophenyl)triazole
CID 51051377
1-(4-Fluorobenzyl)-4-phenyl-1H-1,2,3-triazole
CID 71519757
1-Benzyl-4-(2,4-difluorophenyl)triazole
CID 86272010
4-(4-Fluorophenyl)-1-octyltriazole
CID 102422427

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole?
The IUPAC name of 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole (CID 157041290) is 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole?
The canonical SMILES for 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole is Fc1cccc(-c2cn(C3C=CCOC3)nn2)c1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole?
The InChIKey is FFWHEVOHGMVBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c14-11-4-1-3-10(7-11)13-8-17(16-15-13)12-5-2-6-18-9-12/h1-5,7-8,12H,6,9H2.
What are the key properties of 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole?
1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole has a molecular weight of 245.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyran-3-yl)-4-(3-fluorophenyl)triazole is sourced from PubChem (CID 157041290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).