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

C21H18N4O2S — CID 2823549

IUPACmethyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc4ncccc4c3)n2C)cc1
InChIInChI=1S/C21H18N4O2S/c1-25-19(17-9-10-18-16(12-17)4-3-11-22-18)23-24-21(25)28-13-14-5-7-15(8-6-14)20(26)27-2/h3-12H,13H2,1-2H3
InChIKeyDGGAEERSYZLZJQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP4.11
Rot. Bonds5

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

methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (PubChem CID 2823549) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
PubChem CID2823549
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc4ncccc4c3)n2C)cc1
InChIInChI=1S/C21H18N4O2S/c1-25-19(17-9-10-18-16(12-17)4-3-11-22-18)23-24-21(25)28-13-14-5-7-15(8-6-14)20(26)27-2/h3-12H,13H2,1-2H3
InChIKeyDGGAEERSYZLZJQ-UHFFFAOYSA-N
XLogP4.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 7813079
methyl 4-[[5-[6-ethoxy-2-(4-methoxyphenyl)quinolin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 46085158
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
3-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1104186
(E)-N-methoxy-1-[3-[3-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]ethanimine
CID 87779607
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1153814
methyl 4-[[5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 57464227
methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 22587207
N-[4-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 3168857
methyl 4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 60645575
methyl 4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzoate
CID 2379528
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate (CID 2823549) is methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3ccc4ncccc4c3)n2C)cc1.
What is the InChIKey of methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
The InChIKey is DGGAEERSYZLZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-25-19(17-9-10-18-16(12-17)4-3-11-22-18)23-24-21(25)28-13-14-5-7-15(8-6-14)20(26)27-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate has a molecular weight of 390.47 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-5-quinolin-6-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2823549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).