2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

C21H20N6O — CID 46997083

IUPAC2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
SMILESCc1cc(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)c2cccc(C)c2n1
InChIInChI=1S/C21H20N6O/c1-13-5-3-7-16-17(11-14(2)24-19(13)16)21(28)23-10-8-18-25-20(27-26-18)15-6-4-9-22-12-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,28)(H,25,26,27)
InChIKeySIOVECCULJETFC-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.00
Rot. Bonds5

About 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide

2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide (PubChem CID 46997083) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
PubChem CID46997083
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide
SMILESCc1cc(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)c2cccc(C)c2n1
InChIInChI=1S/C21H20N6O/c1-13-5-3-7-16-17(11-14(2)24-19(13)16)21(28)23-10-8-18-25-20(27-26-18)15-6-4-9-22-12-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,28)(H,25,26,27)
InChIKeySIOVECCULJETFC-UHFFFAOYSA-N
XLogP3.00
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide with MolForge

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Related Compounds

6,7-dimethyl-4-oxo-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]chromene-2-carboxamide
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CID 126468371
3-pyrazol-1-yl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]benzamide
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CID 46983110
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CID 70718889
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CID 123409970
2-hydroxy-4-methylsulfanyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 77093837
N-(2-hydroxyethyl)-8-methyl-2-phenylquinoline-4-carboxamide
CID 5033603
2-methyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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N-[2-(dimethylsulfamoyl)ethyl]-2,8-dimethylquinoline-4-carboxamide
CID 46993368

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide?
The IUPAC name of 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide (CID 46997083) is 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide?
The canonical SMILES for 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide is Cc1cc(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)c2cccc(C)c2n1.
What is the InChIKey of 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide?
The InChIKey is SIOVECCULJETFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-13-5-3-7-16-17(11-14(2)24-19(13)16)21(28)23-10-8-18-25-20(27-26-18)15-6-4-9-22-12-15/h3-7,9,11-12H,8,10H2,1-2H3,(H,23,28)(H,25,26,27).
What are the key properties of 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide?
2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 46997083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).