N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide

C21H19N5OS — CID 71721946

IUPACN-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIInChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
InChIKeyLBLSLSOENGWIHL-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.08
Rot. Bonds6

About N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide

N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide (PubChem CID 71721946) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
PubChem CID71721946
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIInChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27)
InChIKeyLBLSLSOENGWIHL-UHFFFAOYSA-N
XLogP4.08
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide (CID 71721946) is N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide is Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
The InChIKey is LBLSLSOENGWIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c22-18-3-1-2-4-19(18)23-21(27)17-7-5-16(6-8-17)20-13-26(25-24-20)11-9-15-10-12-28-14-15/h1-8,10,12-14H,9,11,22H2,(H,23,27).
What are the key properties of N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide?
N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide has a molecular weight of 389.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide is sourced from PubChem (CID 71721946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).