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

C24H26N4O2S — CID 1139016

IUPAC4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCn1c(COc2ccccc2C)nnc1SCc1cc(=O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C24H26N4O2S/c1-5-28-21(13-30-20-9-7-6-8-16(20)3)26-27-24(28)31-14-18-12-22(29)25-23-17(4)10-15(2)11-19(18)23/h6-12H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyLZCHEYTVBVGJJS-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.94
Rot. Bonds7

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

4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1139016) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID1139016
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCCn1c(COc2ccccc2C)nnc1SCc1cc(=O)[nH]c2c(C)cc(C)cc12
InChIInChI=1S/C24H26N4O2S/c1-5-28-21(13-30-20-9-7-6-8-16(20)3)26-27-24(28)31-14-18-12-22(29)25-23-17(4)10-15(2)11-19(18)23/h6-12H,5,13-14H2,1-4H3,(H,25,29)
InChIKeyLZCHEYTVBVGJJS-UHFFFAOYSA-N
XLogP4.94
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 ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
CID 46355782
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
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
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methoxy-1H-quinolin-4-one
CID 46355840
4-ethyl-3-[(4-fluorophenoxy)methyl]-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633599
2-[[5-[(2-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-1H-quinolin-4-one
CID 46355773
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 651184
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 647820
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 4543869
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
2-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3982179

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1139016) is 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one is CCn1c(COc2ccccc2C)nnc1SCc1cc(=O)[nH]c2c(C)cc(C)cc12.
What is the InChIKey of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is LZCHEYTVBVGJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-5-28-21(13-30-20-9-7-6-8-16(20)3)26-27-24(28)31-14-18-12-22(29)25-23-17(4)10-15(2)11-19(18)23/h6-12H,5,13-14H2,1-4H3,(H,25,29).
What are the key properties of 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 434.57 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1139016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).