N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide

C21H18N6O3S — CID 71721558

IUPACN-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIInChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
InChIKeyAXAUXMXVFLCQQK-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.99
Rot. Bonds7

About N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide

N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide (PubChem CID 71721558) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide
PubChem CID71721558
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC NameN-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIInChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28)
InChIKeyAXAUXMXVFLCQQK-UHFFFAOYSA-N
XLogP3.99
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-Aminophenyl)-4-(1-(2-(3-thienyl)ethyl)-1H-1,2,3-triazol-4-yl)benzamide
CID 71721946
5-(1-(2-(benzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 10246779
N-hydroxy-3-[1-(2-thiophen-3-ylethyl)triazol-4-yl]benzamide
CID 136030781
1-(2-cyanoethyl)-N-(4-methyl-2-nitrophenyl)-3-(2-thienyl)-1H-pyrazole-4-carboxamide
CID 2967451
N-hydroxy-5-(1-(2-(phenethylamino)ethyl)-1H-pyrazol-3-yl)thiophene-2-carboxamide
CID 44418137
[(1R)-2-[4-(3-aminophenyl)triazol-1-yl]-1-[(2-thiophen-2-ylacetyl)amino]ethyl]boronic acid
CID 71550249
4-({Acetyl[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-N-[2-amino-5-(2-thienyl)phenyl]benzamide
CID 59627261
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfinylmethyl)triazol-4-yl]benzamide
CID 147118564
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(benzenesulfonylmethyl)triazol-4-yl]benzamide
CID 147240125
N-(2-amino-5-thiophen-2-ylphenyl)-4-[1-(2-pyridin-2-ylethyl)triazol-4-yl]benzamide
CID 149375589
N-[2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]triazol-4-yl]methylamino]phenyl]-5-methylthiophene-2-carboxamide
CID 162645427
3-(4-Thiophen-3-yltriazol-1-yl)benzamide
CID 172436318

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide (CID 71721558) is N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1.
What is the InChIKey of N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide?
The InChIKey is AXAUXMXVFLCQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c22-16-6-1-2-7-17(16)23-21(28)20-9-8-19(31-20)18-13-26(25-24-18)11-10-14-4-3-5-15(12-14)27(29)30/h1-9,12-13H,10-11,22H2,(H,23,28).
What are the key properties of N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide?
N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide has a molecular weight of 434.48 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-5-[1-[2-(3-nitrophenyl)ethyl]triazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71721558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).