N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C22H19N7O3 — CID 133409355

IUPACN-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)cc1)n1cncn1
InChIInChI=1S/C22H19N7O3/c1-15(28-14-23-13-24-28)22(30)26-18-9-7-17(8-10-18)25-20-12-11-19(29(31)32)21(27-20)16-5-3-2-4-6-16/h2-15H,1H3,(H,25,27)(H,26,30)
InChIKeyNWHKMVZNPCFKOC-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.19
Rot. Bonds7

About N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 133409355) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID133409355
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC NameN-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)cc1)n1cncn1
InChIInChI=1S/C22H19N7O3/c1-15(28-14-23-13-24-28)22(30)26-18-9-7-17(8-10-18)25-20-12-11-19(29(31)32)21(27-20)16-5-3-2-4-6-16/h2-15H,1H3,(H,25,27)(H,26,30)
InChIKeyNWHKMVZNPCFKOC-UHFFFAOYSA-N
XLogP4.19
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-nitro-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064695
N-(2-phenyl-3-pyridinyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 154833965
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
2,3-dichloro-N-[4-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]phenyl]benzamide
CID 32597299
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
2-amino-3-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide;dihydrochloride
CID 119848887
(2S)-N-[(1S)-2-anilino-2-oxo-1-phenylethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 97213174
4-(phenylsulfamoyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 55621765
2-(difluoromethoxy)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43064673
1-methyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]indole-3-carboxamide
CID 46402616
N-(5-bromo-6-methyl-2-pyridinyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79048664

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 133409355) is N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])c(-c3ccccc3)n2)cc1)n1cncn1.
What is the InChIKey of N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is NWHKMVZNPCFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c1-15(28-14-23-13-24-28)22(30)26-18-9-7-17(8-10-18)25-20-12-11-19(29(31)32)21(27-20)16-5-3-2-4-6-16/h2-15H,1H3,(H,25,27)(H,26,30).
What are the key properties of N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 429.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-nitro-6-phenyl-2-pyridinyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 133409355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).