N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide

C17H15FN4O3 — CID 47049183

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)c1OC
InChIInChI=1S/C17H15FN4O3/c1-24-15-5-3-4-12(16(15)25-2)17(23)21-11-6-7-14(13(18)8-11)22-10-19-9-20-22/h3-10H,1-2H3,(H,21,23)
InChIKeyXQPTXTXNLRLYLY-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.68
Rot. Bonds5

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide (PubChem CID 47049183) has the molecular formula C17H15FN4O3 and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide
PubChem CID47049183
Molecular FormulaC17H15FN4O3
Molecular Weight342.33 g/mol
Exact Mass342.11
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)c1OC
InChIInChI=1S/C17H15FN4O3/c1-24-15-5-3-4-12(16(15)25-2)17(23)21-11-6-7-14(13(18)8-11)22-10-19-9-20-22/h3-10H,1-2H3,(H,21,23)
InChIKeyXQPTXTXNLRLYLY-UHFFFAOYSA-N
XLogP2.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 131801162
CID 131801162
CID 707927
CID 707927
CID 42893018
CID 42893018
CID 2792589
CID 2792589
CID 4797347
CID 4797347
CID 30857885
CID 30857885
CID 47049146
CID 47049146
CID 51123664
CID 51123664
CID 56783724
CID 56783724
CID 134589862
CID 134589862
CID 155620308
CID 155620308
CID 156028663
CID 156028663

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide (CID 47049183) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)c1OC.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide?
The InChIKey is XQPTXTXNLRLYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3/c1-24-15-5-3-4-12(16(15)25-2)17(23)21-11-6-7-14(13(18)8-11)22-10-19-9-20-22/h3-10H,1-2H3,(H,21,23).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide has a molecular weight of 342.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 47049183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).