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

C22H25N5O3S — CID 55481663

IUPAC2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CCC3C)n2N)c1
InChIInChI=1S/C22H25N5O3S/c1-15-10-11-16-6-3-4-9-19(16)26(15)21(28)14-31-22-25-24-20(27(22)23)13-30-18-8-5-7-17(12-18)29-2/h3-9,12,15H,10-11,13-14,23H2,1-2H3
InChIKeyVPHFIEBXFYSJNN-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.04
Rot. Bonds7

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

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 55481663) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID55481663
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CCC3C)n2N)c1
InChIInChI=1S/C22H25N5O3S/c1-15-10-11-16-6-3-4-9-19(16)26(15)21(28)14-31-22-25-24-20(27(22)23)13-30-18-8-5-7-17(12-18)29-2/h3-9,12,15H,10-11,13-14,23H2,1-2H3
InChIKeyVPHFIEBXFYSJNN-UHFFFAOYSA-N
XLogP3.04
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 43037023
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 55380018
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3181995
2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2082812
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 8595759
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1172592
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 16560966
2-[[4-benzyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1172607
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-benzyl-N-propan-2-ylacetamide
CID 32877969
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
CID 55422700
4-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 24578015
3-[(3-methoxyphenoxy)methyl]-5-(3-phenylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 46583445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 55481663) is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is COc1cccc(OCc2nnc(SCC(=O)N3c4ccccc4CCC3C)n2N)c1.
What is the InChIKey of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is VPHFIEBXFYSJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-15-10-11-16-6-3-4-9-19(16)26(15)21(28)14-31-22-25-24-20(27(22)23)13-30-18-8-5-7-17(12-18)29-2/h3-9,12,15H,10-11,13-14,23H2,1-2H3.
What are the key properties of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 439.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 55481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).