N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C17H15FN4O3S2 — CID 46450716

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN4O3S2/c18-11-3-5-13(6-4-11)22-16(14-2-1-8-26-14)20-15(21-22)17(23)19-12-7-9-27(24,25)10-12/h1-6,8,12H,7,9-10H2,(H,19,23)
InChIKeyLWWWZMVFWASQHZ-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.05
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 46450716) has the molecular formula C17H15FN4O3S2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID46450716
Molecular FormulaC17H15FN4O3S2
Molecular Weight406.46 g/mol
Exact Mass406.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H15FN4O3S2/c18-11-3-5-13(6-4-11)22-16(14-2-1-8-26-14)20-15(21-22)17(23)19-12-7-9-27(24,25)10-12/h1-6,8,12H,7,9-10H2,(H,19,23)
InChIKeyLWWWZMVFWASQHZ-UHFFFAOYSA-N
XLogP2.05
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetamidocyclohexyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 154805770
N-[2-(aminomethyl)cyclopentyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 119600640
N-cyclopentyl-N-cyclopropyl-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 166198046
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
5-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 95159383
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
N-[2-(2-fluorophenoxy)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18289313
N-[2-[di(propan-2-yl)amino]ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18269386
1-(4-fluorophenyl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 42092673
1-(3-fluorophenyl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 56569009
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 41075355
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 46450716) is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is LWWWZMVFWASQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S2/c18-11-3-5-13(6-4-11)22-16(14-2-1-8-26-14)20-15(21-22)17(23)19-12-7-9-27(24,25)10-12/h1-6,8,12H,7,9-10H2,(H,19,23).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 46450716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).