4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

C18H20N6O3 — CID 51248012

IUPAC4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1nnc2ccccn12
InChIInChI=1S/C18H20N6O3/c1-13(18-22-21-16-5-2-3-12-23(16)18)20-17(25)6-4-11-19-14-7-9-15(10-8-14)24(26)27/h2-3,5,7-10,12-13,19H,4,6,11H2,1H3,(H,20,25)
InChIKeyCKXQJOUALSZUKM-UHFFFAOYSA-N
MW368.40 g/mol
LogP2.71
Rot. Bonds8

About 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (PubChem CID 51248012) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
PubChem CID51248012
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1nnc2ccccn12
InChIInChI=1S/C18H20N6O3/c1-13(18-22-21-16-5-2-3-12-23(16)18)20-17(25)6-4-11-19-14-7-9-15(10-8-14)24(26)27/h2-3,5,7-10,12-13,19H,4,6,11H2,1H3,(H,20,25)
InChIKeyCKXQJOUALSZUKM-UHFFFAOYSA-N
XLogP2.71
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-amino-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide
CID 43703569
4-hydroxy-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentanamide
CID 79200415
4-chloro-N-[4-oxo-4-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butyl]benzamide
CID 51247725
3,3-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 47013028
2-amino-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 43703564
4-oxo-4-phenyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51247765
N-[1-(3,4-difluorophenyl)ethyl]-4-(4-nitroanilino)butanamide
CID 51211735
3-(4-chlorophenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 51278349
4-(3-methylphenoxy)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51247748
3-[(3,4-dimethylphenyl)sulfonylamino]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 134030807
2,2,2-trifluoro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 62492143
2-(4-tert-butylphenyl)sulfanyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51315740

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The IUPAC name of 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (CID 51248012) is 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The canonical SMILES for 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is CC(NC(=O)CCCNc1ccc([N+](=O)[O-])cc1)c1nnc2ccccn12.
What is the InChIKey of 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The InChIKey is CKXQJOUALSZUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-13(18-22-21-16-5-2-3-12-23(16)18)20-17(25)6-4-11-19-14-7-9-15(10-8-14)24(26)27/h2-3,5,7-10,12-13,19H,4,6,11H2,1H3,(H,20,25).
What are the key properties of 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide has a molecular weight of 368.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is sourced from PubChem (CID 51248012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).