2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate

C16H17N5O2 — CID 86797924

IUPAC2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate
SMILESCN(C)c1cc(C(=O)OCCn2cncn2)c2ccccc2n1
InChIInChI=1S/C16H17N5O2/c1-20(2)15-9-13(12-5-3-4-6-14(12)19-15)16(22)23-8-7-21-11-17-10-18-21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXROKDFXVXNOGMY-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.75
Rot. Bonds5

About 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate

2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate (PubChem CID 86797924) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate
PubChem CID86797924
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate
SMILESCN(C)c1cc(C(=O)OCCn2cncn2)c2ccccc2n1
InChIInChI=1S/C16H17N5O2/c1-20(2)15-9-13(12-5-3-4-6-14(12)19-15)16(22)23-8-7-21-11-17-10-18-21/h3-6,9-11H,7-8H2,1-2H3
InChIKeyXROKDFXVXNOGMY-UHFFFAOYSA-N
XLogP1.75
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(dimethylamino)-N-ethylquinoline-4-carboxamide
CID 53016631
2-(dimethylamino)-N-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]quinoline-4-carboxamide
CID 126814447
[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(dimethylamino)quinoline-4-carboxylate
CID 99702824
2-phenoxyethyl 2-chloroquinoline-4-carboxylate
CID 9009317
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
4-(aminomethyl)-N,N-dimethylquinolin-2-amine
CID 56828443
2-(4-methylphenoxy)ethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825231
[2-(dimethylamino)quinolin-4-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698521
(3S,4S)-1-[2-(dimethylamino)quinoline-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112103
2-(4-chlorophenoxy)ethyl 2-methylquinoline-4-carboxylate
CID 7351431
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 55442123

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate?
The IUPAC name of 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate (CID 86797924) is 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate is CN(C)c1cc(C(=O)OCCn2cncn2)c2ccccc2n1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate?
The InChIKey is XROKDFXVXNOGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-20(2)15-9-13(12-5-3-4-6-14(12)19-15)16(22)23-8-7-21-11-17-10-18-21/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate?
2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)ethyl 2-(dimethylamino)quinoline-4-carboxylate is sourced from PubChem (CID 86797924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).