N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C24H21FN4O3S — CID 55514025

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C24H21FN4O3S/c1-2-28(14-18-15-31-19-9-3-4-10-20(19)32-18)24(30)22-26-23(21-11-6-12-33-21)29(27-22)17-8-5-7-16(25)13-17/h3-13,18H,2,14-15H2,1H3
InChIKeyGBNPIRYKNKTPTP-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.44
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55514025) has the molecular formula C24H21FN4O3S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55514025
Molecular FormulaC24H21FN4O3S
Molecular Weight464.52 g/mol
Exact Mass464.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCCN(CC1COc2ccccc2O1)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C24H21FN4O3S/c1-2-28(14-18-15-31-19-9-3-4-10-20(19)32-18)24(30)22-26-23(21-11-6-12-33-21)29(27-22)17-8-5-7-16(25)13-17/h3-13,18H,2,14-15H2,1H3
InChIKeyGBNPIRYKNKTPTP-UHFFFAOYSA-N
XLogP4.44
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 31985102
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-fluorobenzamide
CID 78771786
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-ethyl-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 22830523
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
1-(3-fluorophenyl)-N-methyl-N-piperidin-4-yl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 119442904
N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 31844633
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
N-ethyl-N-(2-hydroxyethyl)-5-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78854904
N-ethyl-1-(4-fluorophenyl)-N-(2-methylprop-2-enyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30949855
1-(3-fluorophenyl)-N-methyl-N-(pyridin-3-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86917157

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55514025) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CCN(CC1COc2ccccc2O1)C(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is GBNPIRYKNKTPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S/c1-2-28(14-18-15-31-19-9-3-4-10-20(19)32-18)24(30)22-26-23(21-11-6-12-33-21)29(27-22)17-8-5-7-16(25)13-17/h3-13,18H,2,14-15H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55514025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).