1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone

C19H17N5O3 — CID 60617604

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C19H17N5O3/c25-18(23-11-3-5-14-4-1-2-6-17(14)23)12-22-13-20-19(21-22)15-7-9-16(10-8-15)24(26)27/h1-2,4,6-10,13H,3,5,11-12H2
InChIKeyWKPWFHYUKKDKRS-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.83
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (PubChem CID 60617604) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
PubChem CID60617604
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
SMILESO=C(Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCCc2ccccc21
InChIInChI=1S/C19H17N5O3/c25-18(23-11-3-5-14-4-1-2-6-17(14)23)12-22-13-20-19(21-22)15-7-9-16(10-8-15)24(26)27/h1-2,4,6-10,13H,3,5,11-12H2
InChIKeyWKPWFHYUKKDKRS-UHFFFAOYSA-N
XLogP2.83
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
CID 1129875
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 2433301
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 22782103
2-[4-(3-chloro-5-nitro-2-pyridinyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 133309405
1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95383366
[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 175183794
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2346726
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)pyrazol-1-yl]ethanone
CID 71801680
N-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 19299986
2-[5-(4-butoxyphenyl)tetrazol-2-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 3136446
N-[4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutyl]-N-methyl-4-nitrobenzenesulfonamide
CID 2216284
4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobutanoate
CID 3663082

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone (CID 60617604) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is O=C(Cn1cnc(-c2ccc([N+](=O)[O-])cc2)n1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
The InChIKey is WKPWFHYUKKDKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-18(23-11-3-5-14-4-1-2-6-17(14)23)12-22-13-20-19(21-22)15-7-9-16(10-8-15)24(26)27/h1-2,4,6-10,13H,3,5,11-12H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone has a molecular weight of 363.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone is sourced from PubChem (CID 60617604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).