1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole

C13H10FN3O — CID 168526998

IUPAC1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(-c3ccco3)c(F)c2)nn1
InChIInChI=1S/C13H10FN3O/c1-9-8-17(16-15-9)10-4-5-11(12(14)7-10)13-3-2-6-18-13/h2-8H,1H3
InChIKeyLHVYRFSYLBWQEE-UHFFFAOYSA-N
MW243.24 g/mol
LogP2.97
Rot. Bonds2

About 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole

1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole (PubChem CID 168526998) has the molecular formula C13H10FN3O and a molecular weight of 243.24 g/mol. Its IUPAC name is 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole
PubChem CID168526998
Molecular FormulaC13H10FN3O
Molecular Weight243.24 g/mol
Exact Mass243.08
IUPAC Name1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole
SMILESCc1cn(-c2ccc(-c3ccco3)c(F)c2)nn1
InChIInChI=1S/C13H10FN3O/c1-9-8-17(16-15-9)10-4-5-11(12(14)7-10)13-3-2-6-18-13/h2-8H,1H3
InChIKeyLHVYRFSYLBWQEE-UHFFFAOYSA-N
XLogP2.97
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole?
The IUPAC name of 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole (CID 168526998) is 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole.
What is the SMILES notation for 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole?
The canonical SMILES for 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole is Cc1cn(-c2ccc(-c3ccco3)c(F)c2)nn1.
What is the InChIKey of 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole?
The InChIKey is LHVYRFSYLBWQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O/c1-9-8-17(16-15-9)10-4-5-11(12(14)7-10)13-3-2-6-18-13/h2-8H,1H3.
What are the key properties of 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole?
1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole has a molecular weight of 243.24 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(furan-2-yl)phenyl]-4-methyltriazole is sourced from PubChem (CID 168526998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).