N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C22H15FN4O4S — CID 31844633

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1nc(-c3cccs3)n(-c3cccc(F)c3)n1)OCO2
InChIInChI=1S/C22H15FN4O4S/c1-12(28)15-9-17-18(31-11-30-17)10-16(15)24-22(29)20-25-21(19-6-3-7-32-19)27(26-20)14-5-2-4-13(23)8-14/h2-10H,11H2,1H3,(H,24,29)
InChIKeyHDRJPXMXUSZBHD-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.32
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 31844633) has the molecular formula C22H15FN4O4S and a molecular weight of 450.45 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID31844633
Molecular FormulaC22H15FN4O4S
Molecular Weight450.45 g/mol
Exact Mass450.08
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)c1nc(-c3cccs3)n(-c3cccc(F)c3)n1)OCO2
InChIInChI=1S/C22H15FN4O4S/c1-12(28)15-9-17-18(31-11-30-17)10-16(15)24-22(29)20-25-21(19-6-3-7-32-19)27(26-20)14-5-2-4-13(23)8-14/h2-10H,11H2,1H3,(H,24,29)
InChIKeyHDRJPXMXUSZBHD-UHFFFAOYSA-N
XLogP4.32
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18277182
N-(2,5-dimethylphenyl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269014
N-[2-(diethylamino)ethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55515617
1-(3-fluorophenyl)-N-(5-morpholin-4-yl-2-pyridinyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 38143018
1-(3-fluorophenyl)-N-(4-methoxy-2-nitrophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 52553435
1-(3-fluorophenyl)-N-methoxy-N-methyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46545747
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 7924570
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55506834
N-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46463318
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
1-(3-fluorophenyl)-N'-(1H-pyrrole-2-carbonyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 78839548
1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56569009

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 31844633) is N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CC(=O)c1cc2c(cc1NC(=O)c1nc(-c3cccs3)n(-c3cccc(F)c3)n1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is HDRJPXMXUSZBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O4S/c1-12(28)15-9-17-18(31-11-30-17)10-16(15)24-22(29)20-25-21(19-6-3-7-32-19)27(26-20)14-5-2-4-13(23)8-14/h2-10H,11H2,1H3,(H,24,29).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 450.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 31844633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).