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

C19H19N4OS+ — CID 3291619

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc[nH][n+]1-c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C19H18N4OS/c24-18(22-12-6-8-15-7-4-5-11-17(15)22)13-25-19-20-14-21-23(19)16-9-2-1-3-10-16/h1-5,7,9-11,14H,6,8,12-13H2/p+1
InChIKeyOVUNIYLKASVGNM-UHFFFAOYSA-O
MW351.46 g/mol
LogP2.76
Rot. Bonds4

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone (PubChem CID 3291619) has the molecular formula C19H19N4OS+ and a molecular weight of 351.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone
PubChem CID3291619
Molecular FormulaC19H19N4OS+
Molecular Weight351.46 g/mol
Exact Mass351.13
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nc[nH][n+]1-c1ccccc1)N1CCCc2ccccc21
InChIInChI=1S/C19H18N4OS/c24-18(22-12-6-8-15-7-4-5-11-17(15)22)13-25-19-20-14-21-23(19)16-9-2-1-3-10-16/h1-5,7,9-11,14H,6,8,12-13H2/p+1
InChIKeyOVUNIYLKASVGNM-UHFFFAOYSA-O
XLogP2.76
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42294873
5-chloro-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpyrimidine-4-carboxylic acid
CID 16773754
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7250932
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 39757185
1-(3,4-dihydro-2H-quinolin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 2707962
benzhydryl-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]azanium
CID 8595991
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 60519630
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]sulfanylpropan-1-one
CID 3609864
2-amino-4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 60919395
4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135431927

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone (CID 3291619) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone is O=C(CSc1nc[nH][n+]1-c1ccccc1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone?
The InChIKey is OVUNIYLKASVGNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N4OS/c24-18(22-12-6-8-15-7-4-5-11-17(15)22)13-25-19-20-14-21-23(19)16-9-2-1-3-10-16/h1-5,7,9-11,14H,6,8,12-13H2/p+1.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone has a molecular weight of 351.46 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3291619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).