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

C23H24N4O2S — CID 22580327

IUPAC2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
SMILESCCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(C)ccc3[nH]2)n1C
InChIInChI=1S/C23H24N4O2S/c1-4-16-7-5-6-8-21(16)29-13-22-25-26-23(27(22)3)30-14-17-12-20(28)18-11-15(2)9-10-19(18)24-17/h5-12H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyXSBZRSKAYPDQCL-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.40
Rot. Bonds7

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

2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one (PubChem CID 22580327) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
PubChem CID22580327
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
SMILESCCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(C)ccc3[nH]2)n1C
InChIInChI=1S/C23H24N4O2S/c1-4-16-7-5-6-8-21(16)29-13-22-25-26-23(27(22)3)30-14-17-12-20(28)18-11-15(2)9-10-19(18)24-17/h5-12H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyXSBZRSKAYPDQCL-UHFFFAOYSA-N
XLogP4.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355809
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one
CID 22580375
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 22580329
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide
CID 46325423
2-[[4-ethyl-5-[(2-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-6,8-dimethyl-1H-quinolin-4-one
CID 46355782
6-ethyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355841
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355756
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 46355425
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one
CID 22580360
8-chloro-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355804
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-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethyl-1H-quinolin-4-one
CID 46355773

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one (CID 22580327) is 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one is CCc1ccccc1OCc1nnc(SCc2cc(=O)c3cc(C)ccc3[nH]2)n1C.
What is the InChIKey of 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
The InChIKey is XSBZRSKAYPDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-4-16-7-5-6-8-21(16)29-13-22-25-26-23(27(22)3)30-14-17-12-20(28)18-11-15(2)9-10-19(18)24-17/h5-12H,4,13-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one has a molecular weight of 420.54 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one is sourced from PubChem (CID 22580327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).