1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one

C18H17FN4O — CID 50751070

IUPAC1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)n1nc(-c2ccc(F)cc2)nc1N)c1ccccc1
InChIInChI=1S/C18H17FN4O/c1-2-15(12-6-4-3-5-7-12)17(24)23-18(20)21-16(22-23)13-8-10-14(19)11-9-13/h3-11,15H,2H2,1H3,(H2,20,21,22)
InChIKeyALDANCGCHGFPIW-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.50
Rot. Bonds4

About 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one

1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one (PubChem CID 50751070) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
PubChem CID50751070
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)n1nc(-c2ccc(F)cc2)nc1N)c1ccccc1
InChIInChI=1S/C18H17FN4O/c1-2-15(12-6-4-3-5-7-12)17(24)23-18(20)21-16(22-23)13-8-10-14(19)11-9-13/h3-11,15H,2H2,1H3,(H2,20,21,22)
InChIKeyALDANCGCHGFPIW-UHFFFAOYSA-N
XLogP3.50
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one (CID 50751070) is 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one is CCC(C(=O)n1nc(-c2ccc(F)cc2)nc1N)c1ccccc1.
What is the InChIKey of 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
The InChIKey is ALDANCGCHGFPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-2-15(12-6-4-3-5-7-12)17(24)23-18(20)21-16(22-23)13-8-10-14(19)11-9-13/h3-11,15H,2H2,1H3,(H2,20,21,22).
What are the key properties of 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one?
1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one has a molecular weight of 324.36 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 50751070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).