1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C19H20N6OS2 — CID 654993

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H20N6OS2/c1-24-16(12-27-18-20-9-5-10-21-18)22-23-19(24)28-13-17(26)25-11-4-7-14-6-2-3-8-15(14)25/h2-3,5-6,8-10H,4,7,11-13H2,1H3
InChIKeyFXFNXFOOTORPKL-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.97
Rot. Bonds6

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 654993) has the molecular formula C19H20N6OS2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID654993
Molecular FormulaC19H20N6OS2
Molecular Weight412.54 g/mol
Exact Mass412.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H20N6OS2/c1-24-16(12-27-18-20-9-5-10-21-18)22-23-19(24)28-13-17(26)25-11-4-7-14-6-2-3-8-15(14)25/h2-3,5-6,8-10H,4,7,11-13H2,1H3
InChIKeyFXFNXFOOTORPKL-UHFFFAOYSA-N
XLogP2.97
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(3-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863993
N-(2-Ethyl-phenyl)-2-(5-pyridin-3-yl-1H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 864781
2-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-4-quinolinylacetamide
CID 934786
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
1-(2,3-Dihydroindol-1-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2458297
N-(4-methylphenyl)-2-[methyl-[2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 2503967
1-[(4-allyl-5-quinolin-6-yl-4H-1,2,4-triazol-3-yl)thio]acetone
CID 2823555
1-(2,3-Dihydroindol-1-yl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 4819309
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6884109
1-Piperidin-1-yl-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7532116

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 654993) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cn1c(CSc2ncccn2)nnc1SCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is FXFNXFOOTORPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS2/c1-24-16(12-27-18-20-9-5-10-21-18)22-23-19(24)28-13-17(26)25-11-4-7-14-6-2-3-8-15(14)25/h2-3,5-6,8-10H,4,7,11-13H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 412.54 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-methyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 654993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).