2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide

C17H19N5O — CID 70776674

IUPAC2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)NCCCn3cnnc3)c2c1
InChIInChI=1S/C17H19N5O/c1-12-4-5-16-14(8-12)15(9-13(2)21-16)17(23)18-6-3-7-22-10-19-20-11-22/h4-5,8-11H,3,6-7H2,1-2H3,(H,18,23)
InChIKeyNCJFJNKBUGWSEU-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.26
Rot. Bonds5

About 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide

2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide (PubChem CID 70776674) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide
PubChem CID70776674
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide
SMILESCc1ccc2nc(C)cc(C(=O)NCCCn3cnnc3)c2c1
InChIInChI=1S/C17H19N5O/c1-12-4-5-16-14(8-12)15(9-13(2)21-16)17(23)18-6-3-7-22-10-19-20-11-22/h4-5,8-11H,3,6-7H2,1-2H3,(H,18,23)
InChIKeyNCJFJNKBUGWSEU-UHFFFAOYSA-N
XLogP2.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-methyl-N-[2-(1,2,4-triazol-4-yl)ethyl]quinoline-4-carboxamide
CID 70768616
2,6-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]quinoline-4-carboxamide
CID 30482177
methyl 6-[(2,6-dimethylquinoline-4-carbonyl)amino]hexanoate
CID 31838218
ethyl 7-[(2,6-dimethylquinoline-4-carbonyl)amino]heptanoate
CID 60521634
N-[2-(furan-2-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide
CID 18109779
6-methyl-2-(5-methylthiophen-2-yl)-N-(3-morpholin-4-ylpropyl)quinoline-4-carboxamide
CID 3485434
N-[2-(diethylamino)propyl]-2,6-dimethylquinoline-4-carboxamide
CID 55675834
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylquinoline-4-carboxamide
CID 2564973
2,6-dimethyl-N-[(3-methylphenyl)methyl]quinoline-4-carboxamide
CID 34167121
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 37423259
2,6-dimethyl-N-propan-2-ylquinoline-4-carboxamide
CID 18107936
N-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-2,6-dimethylquinoline-4-carboxamide
CID 50953394

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide?
The IUPAC name of 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide (CID 70776674) is 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide is Cc1ccc2nc(C)cc(C(=O)NCCCn3cnnc3)c2c1.
What is the InChIKey of 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide?
The InChIKey is NCJFJNKBUGWSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-12-4-5-16-14(8-12)15(9-13(2)21-16)17(23)18-6-3-7-22-10-19-20-11-22/h4-5,8-11H,3,6-7H2,1-2H3,(H,18,23).
What are the key properties of 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide?
2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 70776674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).