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

C25H21FN4O5 — CID 42809860

IUPACN-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3cccc(F)c3)cc2)n1
InChIInChI=1S/C25H21FN4O5/c1-32-11-12-33-25-28-23(16-5-10-21-22(14-16)35-15-34-21)30(29-25)20-8-6-19(7-9-20)27-24(31)17-3-2-4-18(26)13-17/h2-10,13-14H,11-12,15H2,1H3,(H,27,31)
InChIKeyAVCQOAZAWOHMBV-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.08
Rot. Bonds8

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

N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide (PubChem CID 42809860) has the molecular formula C25H21FN4O5 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
PubChem CID42809860
Molecular FormulaC25H21FN4O5
Molecular Weight476.46 g/mol
Exact Mass476.15
IUPAC NameN-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide
SMILESCOCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3cccc(F)c3)cc2)n1
InChIInChI=1S/C25H21FN4O5/c1-32-11-12-33-25-28-23(16-5-10-21-22(14-16)35-15-34-21)30(29-25)20-8-6-19(7-9-20)27-24(31)17-3-2-4-18(26)13-17/h2-10,13-14H,11-12,15H2,1H3,(H,27,31)
InChIKeyAVCQOAZAWOHMBV-UHFFFAOYSA-N
XLogP4.08
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-4-fluorobenzamide
CID 24717981
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-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
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-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 1029434
N-[4-[3-(2-methylpropoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1030294
N-[3-[5-(furan-2-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46134133
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-methylpropanamide
CID 1029397
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-chloropropanamide
CID 42778478
[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 42730154
N-[4-[3-(2-ethoxyethoxy)-5-(3-fluorophenyl)-1,2,4-triazol-1-yl]phenyl]-4-ethylbenzamide
CID 3568210

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide (CID 42809860) is N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide is COCCOc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)c3cccc(F)c3)cc2)n1.
What is the InChIKey of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide?
The InChIKey is AVCQOAZAWOHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O5/c1-32-11-12-33-25-28-23(16-5-10-21-22(14-16)35-15-34-21)30(29-25)20-8-6-19(7-9-20)27-24(31)17-3-2-4-18(26)13-17/h2-10,13-14H,11-12,15H2,1H3,(H,27,31).
What are the key properties of N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide?
N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide has a molecular weight of 476.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1,3-benzodioxol-5-yl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 42809860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).