N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide

C16H15FN4O — CID 737745

IUPACN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C16H15FN4O/c1-10(2)16(22)18-12-5-8-14-15(9-12)20-21(19-14)13-6-3-11(17)4-7-13/h3-10H,1-2H3,(H,18,22)
InChIKeyJYKLTSOOOSLZBR-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.15
Rot. Bonds3

About N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide (PubChem CID 737745) has the molecular formula C16H15FN4O and a molecular weight of 298.32 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide
PubChem CID737745
Molecular FormulaC16H15FN4O
Molecular Weight298.32 g/mol
Exact Mass298.12
IUPAC NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C16H15FN4O/c1-10(2)16(22)18-12-5-8-14-15(9-12)20-21(19-14)13-6-3-11(17)4-7-13/h3-10H,1-2H3,(H,18,22)
InChIKeyJYKLTSOOOSLZBR-UHFFFAOYSA-N
XLogP3.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide (CID 737745) is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide?
The InChIKey is JYKLTSOOOSLZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O/c1-10(2)16(22)18-12-5-8-14-15(9-12)20-21(19-14)13-6-3-11(17)4-7-13/h3-10H,1-2H3,(H,18,22).
What are the key properties of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide?
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide has a molecular weight of 298.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 737745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).