5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide

C15H12F2N4O — CID 58271073

IUPAC5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide
SMILESCC(NC(=O)n1nnc2cc(F)cc(F)c21)c1ccccc1
InChIInChI=1S/C15H12F2N4O/c1-9(10-5-3-2-4-6-10)18-15(22)21-14-12(17)7-11(16)8-13(14)19-20-21/h2-9H,1H3,(H,18,22)
InChIKeyZQUXGAQGFIBKGY-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.03
Rot. Bonds2

About 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide

5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide (PubChem CID 58271073) has the molecular formula C15H12F2N4O and a molecular weight of 302.28 g/mol. Its IUPAC name is 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide.

Molecular Properties

Compound Name5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide
PubChem CID58271073
Molecular FormulaC15H12F2N4O
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide
SMILESCC(NC(=O)n1nnc2cc(F)cc(F)c21)c1ccccc1
InChIInChI=1S/C15H12F2N4O/c1-9(10-5-3-2-4-6-10)18-15(22)21-14-12(17)7-11(16)8-13(14)19-20-21/h2-9H,1H3,(H,18,22)
InChIKeyZQUXGAQGFIBKGY-UHFFFAOYSA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
The IUPAC name of 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide (CID 58271073) is 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide.
What is the SMILES notation for 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
The canonical SMILES for 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide is CC(NC(=O)n1nnc2cc(F)cc(F)c21)c1ccccc1.
What is the InChIKey of 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
The InChIKey is ZQUXGAQGFIBKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O/c1-9(10-5-3-2-4-6-10)18-15(22)21-14-12(17)7-11(16)8-13(14)19-20-21/h2-9H,1H3,(H,18,22).
What are the key properties of 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide?
5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide has a molecular weight of 302.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N-(1-phenylethyl)benzotriazole-1-carboxamide is sourced from PubChem (CID 58271073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).