5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole

C12H14FN3O — CID 119059049

IUPAC5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(F)cc1-c1ncnn1C(C)C
InChIInChI=1S/C12H14FN3O/c1-8(2)16-12(14-7-15-16)10-6-9(13)4-5-11(10)17-3/h4-8H,1-3H3
InChIKeyQHAVEVGCULKJBK-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.67
Rot. Bonds3

About 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole

5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole (PubChem CID 119059049) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole
PubChem CID119059049
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(F)cc1-c1ncnn1C(C)C
InChIInChI=1S/C12H14FN3O/c1-8(2)16-12(14-7-15-16)10-6-9(13)4-5-11(10)17-3/h4-8H,1-3H3
InChIKeyQHAVEVGCULKJBK-UHFFFAOYSA-N
XLogP2.67
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole (CID 119059049) is 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole is COc1ccc(F)cc1-c1ncnn1C(C)C.
What is the InChIKey of 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole?
The InChIKey is QHAVEVGCULKJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-8(2)16-12(14-7-15-16)10-6-9(13)4-5-11(10)17-3/h4-8H,1-3H3.
What are the key properties of 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole?
5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole has a molecular weight of 235.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-methoxyphenyl)-1-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 119059049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).