1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole

C11H12FN3O2 — CID 15365740

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole
SMILESCOc1ccc(Cn2cnc(F)n2)cc1OC
InChIInChI=1S/C11H12FN3O2/c1-16-9-4-3-8(5-10(9)17-2)6-15-7-13-11(12)14-15/h3-5,7H,6H2,1-2H3
InChIKeyXHXCTYXIAGFYIJ-UHFFFAOYSA-N
MW237.23 g/mol
LogP1.48
Rot. Bonds4

About 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole

1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole (PubChem CID 15365740) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole
PubChem CID15365740
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole
SMILESCOc1ccc(Cn2cnc(F)n2)cc1OC
InChIInChI=1S/C11H12FN3O2/c1-16-9-4-3-8(5-10(9)17-2)6-15-7-13-11(12)14-15/h3-5,7H,6H2,1-2H3
InChIKeyXHXCTYXIAGFYIJ-UHFFFAOYSA-N
XLogP1.48
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole (CID 15365740) is 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole is COc1ccc(Cn2cnc(F)n2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole?
The InChIKey is XHXCTYXIAGFYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-16-9-4-3-8(5-10(9)17-2)6-15-7-13-11(12)14-15/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole?
1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole has a molecular weight of 237.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-fluoro-1,2,4-triazole is sourced from PubChem (CID 15365740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).