N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C22H16F3N5O2S — CID 55512797

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H16F3N5O2S/c1-26-21(31)18(12-7-8-15(24)16(25)10-12)27-22(32)19-28-20(17-6-3-9-33-17)30(29-19)14-5-2-4-13(23)11-14/h2-11,18H,1H3,(H,26,31)(H,27,32)
InChIKeyGGGKDTQJWUWFJP-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.63
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55512797) has the molecular formula C22H16F3N5O2S and a molecular weight of 471.46 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55512797
Molecular FormulaC22H16F3N5O2S
Molecular Weight471.46 g/mol
Exact Mass471.10
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCNC(=O)C(NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H16F3N5O2S/c1-26-21(31)18(12-7-8-15(24)16(25)10-12)27-22(32)19-28-20(17-6-3-9-33-17)30(29-19)14-5-2-4-13(23)11-14/h2-11,18H,1H3,(H,26,31)(H,27,32)
InChIKeyGGGKDTQJWUWFJP-UHFFFAOYSA-N
XLogP3.63
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55512797) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is CNC(=O)C(NC(=O)c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is GGGKDTQJWUWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2S/c1-26-21(31)18(12-7-8-15(24)16(25)10-12)27-22(32)19-28-20(17-6-3-9-33-17)30(29-19)14-5-2-4-13(23)11-14/h2-11,18H,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 471.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55512797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).