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

C24H26N4O2S — CID 22580375

IUPAC2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one
SMILESCCc1ccc2[nH]c(CSc3nnc(COc4cc(C)ccc4C)n3C)cc(=O)c2c1
InChIInChI=1S/C24H26N4O2S/c1-5-17-8-9-20-19(11-17)21(29)12-18(25-20)14-31-24-27-26-23(28(24)4)13-30-22-10-15(2)6-7-16(22)3/h6-12H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyASDSXPVSPUAGOZ-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.71
Rot. Bonds7

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

2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one (PubChem CID 22580375) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one
PubChem CID22580375
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one
SMILESCCc1ccc2[nH]c(CSc3nnc(COc4cc(C)ccc4C)n3C)cc(=O)c2c1
InChIInChI=1S/C24H26N4O2S/c1-5-17-8-9-20-19(11-17)21(29)12-18(25-20)14-31-24-27-26-23(28(24)4)13-30-22-10-15(2)6-7-16(22)3/h6-12H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyASDSXPVSPUAGOZ-UHFFFAOYSA-N
XLogP4.71
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one?
The IUPAC name of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one (CID 22580375) is 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one is CCc1ccc2[nH]c(CSc3nnc(COc4cc(C)ccc4C)n3C)cc(=O)c2c1.
What is the InChIKey of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one?
The InChIKey is ASDSXPVSPUAGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-5-17-8-9-20-19(11-17)21(29)12-18(25-20)14-31-24-27-26-23(28(24)4)13-30-22-10-15(2)6-7-16(22)3/h6-12H,5,13-14H2,1-4H3,(H,25,29).
What are the key properties of 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one?
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one has a molecular weight of 434.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one is sourced from PubChem (CID 22580375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).