1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one

C22H24FN3O — CID 157377690

IUPAC1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one
SMILESCC(C)CCc1cn(-c2ccc(CC(=O)Cc3ccccc3F)cc2)nn1
InChIInChI=1S/C22H24FN3O/c1-16(2)7-10-19-15-26(25-24-19)20-11-8-17(9-12-20)13-21(27)14-18-5-3-4-6-22(18)23/h3-6,8-9,11-12,15-16H,7,10,13-14H2,1-2H3
InChIKeyFBGABUMBFCYBGK-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.35
Rot. Bonds8

About 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one

1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one (PubChem CID 157377690) has the molecular formula C22H24FN3O and a molecular weight of 365.45 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one
PubChem CID157377690
Molecular FormulaC22H24FN3O
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one
SMILESCC(C)CCc1cn(-c2ccc(CC(=O)Cc3ccccc3F)cc2)nn1
InChIInChI=1S/C22H24FN3O/c1-16(2)7-10-19-15-26(25-24-19)20-11-8-17(9-12-20)13-21(27)14-18-5-3-4-6-22(18)23/h3-6,8-9,11-12,15-16H,7,10,13-14H2,1-2H3
InChIKeyFBGABUMBFCYBGK-UHFFFAOYSA-N
XLogP4.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one?
The IUPAC name of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one (CID 157377690) is 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one?
The canonical SMILES for 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one is CC(C)CCc1cn(-c2ccc(CC(=O)Cc3ccccc3F)cc2)nn1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one?
The InChIKey is FBGABUMBFCYBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O/c1-16(2)7-10-19-15-26(25-24-19)20-11-8-17(9-12-20)13-21(27)14-18-5-3-4-6-22(18)23/h3-6,8-9,11-12,15-16H,7,10,13-14H2,1-2H3.
What are the key properties of 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one?
1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one has a molecular weight of 365.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[4-[4-(3-methylbutyl)triazol-1-yl]phenyl]propan-2-one is sourced from PubChem (CID 157377690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).