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

C17H15FN4O — CID 50751047

IUPAC1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESNc1nc(-c2ccc(F)cc2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C17H15FN4O/c18-14-9-7-13(8-10-14)16-20-17(19)22(21-16)15(23)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,19,20,21)
InChIKeyJETVNLDNOXHVTQ-UHFFFAOYSA-N
MW310.33 g/mol
LogP2.94
Rot. Bonds4

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

1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (PubChem CID 50751047) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
PubChem CID50751047
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
SMILESNc1nc(-c2ccc(F)cc2)nn1C(=O)CCc1ccccc1
InChIInChI=1S/C17H15FN4O/c18-14-9-7-13(8-10-14)16-20-17(19)22(21-16)15(23)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,19,20,21)
InChIKeyJETVNLDNOXHVTQ-UHFFFAOYSA-N
XLogP2.94
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.94
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]-3-phenylpropan-1-one?
The IUPAC name of 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one (CID 50751047) is 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one is Nc1nc(-c2ccc(F)cc2)nn1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
The InChIKey is JETVNLDNOXHVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c18-14-9-7-13(8-10-14)16-20-17(19)22(21-16)15(23)11-6-12-4-2-1-3-5-12/h1-5,7-10H,6,11H2,(H2,19,20,21).
What are the key properties of 1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one?
1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one has a molecular weight of 310.33 g/mol, XLogP of 2.94, 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]-3-phenylpropan-1-one is sourced from PubChem (CID 50751047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).