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

C25H28N4O3S — CID 22580360

IUPAC2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one
SMILESCOc1ccc2[nH]c(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3C)cc(=O)c2c1
InChIInChI=1S/C25H28N4O3S/c1-25(2,3)16-6-8-18(9-7-16)32-14-23-27-28-24(29(23)4)33-15-17-12-22(30)20-13-19(31-5)10-11-21(20)26-17/h6-13H,14-15H2,1-5H3,(H,26,30)
InChIKeyZGKZQAYVMGAJSN-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.83
Rot. Bonds7

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

2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one (PubChem CID 22580360) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one
PubChem CID22580360
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one
SMILESCOc1ccc2[nH]c(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3C)cc(=O)c2c1
InChIInChI=1S/C25H28N4O3S/c1-25(2,3)16-6-8-18(9-7-16)32-14-23-27-28-24(29(23)4)33-15-17-12-22(30)20-13-19(31-5)10-11-21(20)26-17/h6-13H,14-15H2,1-5H3,(H,26,30)
InChIKeyZGKZQAYVMGAJSN-UHFFFAOYSA-N
XLogP4.83
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-methoxy-1H-quinolin-4-one?
The IUPAC name of 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one (CID 22580360) is 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-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-methoxy-1H-quinolin-4-one?
The canonical SMILES for 2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one is COc1ccc2[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-methoxy-1H-quinolin-4-one?
The InChIKey is ZGKZQAYVMGAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-25(2,3)16-6-8-18(9-7-16)32-14-23-27-28-24(29(23)4)33-15-17-12-22(30)20-13-19(31-5)10-11-21(20)26-17/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-methoxy-1H-quinolin-4-one?
2-[[5-[(4-tert-butylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methoxy-1H-quinolin-4-one has a molecular weight of 464.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-methoxy-1H-quinolin-4-one is sourced from PubChem (CID 22580360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).