N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide

C23H19FN4O3 — CID 4279405

IUPACN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C23H19FN4O3/c1-30-21-11-6-15(13-22(21)31-2)20-14-25-27-28(20)19-9-7-18(8-10-19)26-23(29)16-4-3-5-17(24)12-16/h3-14H,1-2H3,(H,26,29)
InChIKeyLOLZXFXLSRTYDL-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.34
Rot. Bonds6

About N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide

N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 4279405) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide
PubChem CID4279405
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC NameN-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide
SMILESCOc1ccc(-c2cnnn2-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1OC
InChIInChI=1S/C23H19FN4O3/c1-30-21-11-6-15(13-22(21)31-2)20-14-25-27-28(20)19-9-7-18(8-10-19)26-23(29)16-4-3-5-17(24)12-16/h3-14H,1-2H3,(H,26,29)
InChIKeyLOLZXFXLSRTYDL-UHFFFAOYSA-N
XLogP4.34
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide (CID 4279405) is N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide is COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3cccc(F)c3)cc2)cc1OC.
What is the InChIKey of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide?
The InChIKey is LOLZXFXLSRTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c1-30-21-11-6-15(13-22(21)31-2)20-14-25-27-28(20)19-9-7-18(8-10-19)26-23(29)16-4-3-5-17(24)12-16/h3-14H,1-2H3,(H,26,29).
What are the key properties of N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide?
N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 418.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dimethoxyphenyl)triazol-1-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 4279405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).