N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C23H18N8O2S — CID 56684889

IUPACN-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(CNC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H18N8O2S/c32-20(27-16-8-10-17(11-9-16)30-15-24-14-26-30)13-25-23(33)21-28-22(19-7-4-12-34-19)31(29-21)18-5-2-1-3-6-18/h1-12,14-15H,13H2,(H,25,33)(H,27,32)
InChIKeyDZBYMWKWINPNHQ-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.94
Rot. Bonds7

About N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 56684889) has the molecular formula C23H18N8O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID56684889
Molecular FormulaC23H18N8O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC NameN-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESO=C(CNC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)Nc1ccc(-n2cncn2)cc1
InChIInChI=1S/C23H18N8O2S/c32-20(27-16-8-10-17(11-9-16)30-15-24-14-26-30)13-25-23(33)21-28-22(19-7-4-12-34-19)31(29-21)18-5-2-1-3-6-18/h1-12,14-15H,13H2,(H,25,33)(H,27,32)
InChIKeyDZBYMWKWINPNHQ-UHFFFAOYSA-N
XLogP2.94
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-phenyl-5-thiophen-2-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]-1,2,4-triazole-3-carboxamide
CID 55720490
1-(3-fluorophenyl)-5-thiophen-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 55732375
N-[2-(diethylamino)-2-oxoethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 48503702
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
N-(4-methylsulfonylphenyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55504619
N'-[2-(4-methylanilino)acetyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbohydrazide
CID 55505843
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 86825664
[4-(1,2,4-triazol-1-yl)phenyl]carbamic acid
CID 66927702
N-[[3-(furan-2-carbonylamino)phenyl]methyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55614002
2-methylsulfanyl-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 47156538
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55526538

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 56684889) is N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is O=C(CNC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)Nc1ccc(-n2cncn2)cc1.
What is the InChIKey of N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is DZBYMWKWINPNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N8O2S/c32-20(27-16-8-10-17(11-9-16)30-15-24-14-26-30)13-25-23(33)21-28-22(19-7-4-12-34-19)31(29-21)18-5-2-1-3-6-18/h1-12,14-15H,13H2,(H,25,33)(H,27,32).
What are the key properties of N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-(1,2,4-triazol-1-yl)anilino]ethyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 56684889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).