3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole

C12H14FN3O — CID 102885848

IUPAC3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2C(C)C)c(F)c1
InChIInChI=1S/C12H14FN3O/c1-8(2)16-7-14-15-12(16)10-5-4-9(17-3)6-11(10)13/h4-8H,1-3H3
InChIKeyIHXMCWJNGDWXHS-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.67
Rot. Bonds3

About 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole

3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 102885848) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID102885848
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-c2nncn2C(C)C)c(F)c1
InChIInChI=1S/C12H14FN3O/c1-8(2)16-7-14-15-12(16)10-5-4-9(17-3)6-11(10)13/h4-8H,1-3H3
InChIKeyIHXMCWJNGDWXHS-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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Related Compounds

3-(4-chloro-2-fluorophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115394043
3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 102885855
3-(3,4-dimethoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301041
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893
3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
CID 102885880
2-methyl-3-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine
CID 115393932
3-(4-propan-2-yl-1,2,4-triazol-3-yl)naphthalen-2-amine
CID 62695844
4-(2-fluoro-4-methoxyphenyl)-3,5-dimethylpyridazine
CID 118448889
[4-cyclopropyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-3-yl]methanol
CID 102885831
4-amino-3-(2-fluoro-4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 102883560
4-(2-fluoro-4-methoxyphenyl)-1-methylpyrazol-3-amine
CID 171382899
5-fluoro-2-(2-fluoro-4-methoxyphenyl)pyridine
CID 70819002

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole (CID 102885848) is 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole is COc1ccc(-c2nncn2C(C)C)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is IHXMCWJNGDWXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-8(2)16-7-14-15-12(16)10-5-4-9(17-3)6-11(10)13/h4-8H,1-3H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
3-(2-fluoro-4-methoxyphenyl)-4-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 3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 102885848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).