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

C25H28N4O2S — CID 22580329

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3C)cc(=O)c2c1
InChIInChI=1S/C25H28N4O2S/c1-16-6-11-21-20(12-16)22(30)13-18(26-21)15-32-24-28-27-23(29(24)5)14-31-19-9-7-17(8-10-19)25(2,3)4/h6-13H,14-15H2,1-5H3,(H,26,30)
InChIKeyGUXWXSNKZXMINO-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.13
Rot. Bonds6

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

2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one (PubChem CID 22580329) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
PubChem CID22580329
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3C)cc(=O)c2c1
InChIInChI=1S/C25H28N4O2S/c1-16-6-11-21-20(12-16)22(30)13-18(26-21)15-32-24-28-27-23(29(24)5)14-31-19-9-7-17(8-10-19)25(2,3)4/h6-13H,14-15H2,1-5H3,(H,26,30)
InChIKeyGUXWXSNKZXMINO-UHFFFAOYSA-N
XLogP5.13
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(4-tert-butylphenoxy)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

2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one
CID 22580360
2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 22580327
6-ethyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355841
2-[[5-[(2,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-ethyl-1H-quinolin-4-one
CID 22580375
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355756
8-chloro-2-[[4-methyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355804
6-chloro-2-[[5-[(2-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355809
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one
CID 46355425
2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-1H-quinoline-6-carboxamide
CID 46325423
8-chloro-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355806
7-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17305172
3-[(4-fluorophenoxy)methyl]-4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19633489

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one (CID 22580329) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one is Cc1ccc2[nH]c(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3C)cc(=O)c2c1.
What is the InChIKey of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
The InChIKey is GUXWXSNKZXMINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16-6-11-21-20(12-16)22(30)13-18(26-21)15-32-24-28-27-23(29(24)5)14-31-19-9-7-17(8-10-19)25(2,3)4/h6-13H,14-15H2,1-5H3,(H,26,30).
What are the key properties of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one?
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one has a molecular weight of 448.59 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methyl-1H-quinolin-4-one is sourced from PubChem (CID 22580329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).