2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one

C25H28N4O2S — CID 46355782

IUPAC2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(C)cc(C)c3[nH]2)n1CC
InChIInChI=1S/C25H28N4O2S/c1-5-18-9-7-8-10-22(18)31-14-23-27-28-25(29(23)6-2)32-15-19-13-21(30)20-12-16(3)11-17(4)24(20)26-19/h7-13H,5-6,14-15H2,1-4H3,(H,26,30)
InChIKeyRUTDYVCBYAGPKO-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.19
Rot. Bonds8

About 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one

2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one (PubChem CID 46355782) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
PubChem CID46355782
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
SMILESCCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(C)cc(C)c3[nH]2)n1CC
InChIInChI=1S/C25H28N4O2S/c1-5-18-9-7-8-10-22(18)31-14-23-27-28-25(29(23)6-2)32-15-19-13-21(30)20-12-16(3)11-17(4)24(20)26-19/h7-13H,5-6,14-15H2,1-4H3,(H,26,30)
InChIKeyRUTDYVCBYAGPKO-UHFFFAOYSA-N
XLogP5.19
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1139016
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-1H-quinolin-4-one
CID 46355773
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methoxy-1H-quinolin-4-one
CID 46355840
2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 22580327
6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355809
2-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,8-dimethyl-1H-quinolin-4-one
CID 46355800
3-[(2-chlorophenoxy)methyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17304972
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135461646
4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one
CID 22580375
4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 2043078

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one (CID 46355782) is 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one is CCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(C)cc(C)c3[nH]2)n1CC.
What is the InChIKey of 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
The InChIKey is RUTDYVCBYAGPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-5-18-9-7-8-10-22(18)31-14-23-27-28-25(29(23)6-2)32-15-19-13-21(30)20-12-16(3)11-17(4)24(20)26-19/h7-13H,5-6,14-15H2,1-4H3,(H,26,30).
What are the key properties of 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one?
2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one has a molecular weight of 448.59 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one is sourced from PubChem (CID 46355782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).