N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide

C23H17FN4O4 — CID 24717981

IUPACN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
SMILESCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H17FN4O4/c1-30-23-26-21(15-4-11-19-20(12-15)32-13-31-19)28(27-23)18-9-7-17(8-10-18)25-22(29)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3,(H,25,29)
InChIKeyVCNZDDUGMFURNM-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.06
Rot. Bonds5

About N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide (PubChem CID 24717981) has the molecular formula C23H17FN4O4 and a molecular weight of 432.41 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
PubChem CID24717981
Molecular FormulaC23H17FN4O4
Molecular Weight432.41 g/mol
Exact Mass432.12
IUPAC NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
SMILESCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H17FN4O4/c1-30-23-26-21(15-4-11-19-20(12-15)32-13-31-19)28(27-23)18-9-7-17(8-10-18)25-22(29)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3,(H,25,29)
InChIKeyVCNZDDUGMFURNM-UHFFFAOYSA-N
XLogP4.06
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-3,5-dimethoxybenzamide
CID 42778436
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
CID 42809860
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 1029375
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2,2-diphenylacetamide
CID 1029219
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]cyclopentanecarboxamide
CID 1029224
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 1029434
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
4-fluoro-N-[3-[3-methoxy-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42810002
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029342
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
N-[4-[3-ethoxy-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-methylbenzamide
CID 42809983

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide (CID 24717981) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide is COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide?
The InChIKey is VCNZDDUGMFURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O4/c1-30-23-26-21(15-4-11-19-20(12-15)32-13-31-19)28(27-23)18-9-7-17(8-10-18)25-22(29)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3,(H,25,29).
What are the key properties of N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide?
N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide has a molecular weight of 432.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 24717981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).