methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C20H20N4O3S — CID 1153814

IUPACmethyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)c1
InChIInChI=1S/C20H20N4O3S/c1-13-7-9-14(10-8-13)18-22-23-20(24(18)2)28-12-17(25)21-16-6-4-5-15(11-16)19(26)27-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyGWHNACYGWYKKJK-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.31
Rot. Bonds6

About methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1153814) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1153814
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)c1
InChIInChI=1S/C20H20N4O3S/c1-13-7-9-14(10-8-13)18-22-23-20(24(18)2)28-12-17(25)21-16-6-4-5-15(11-16)19(26)27-3/h4-11H,12H2,1-3H3,(H,21,25)
InChIKeyGWHNACYGWYKKJK-UHFFFAOYSA-N
XLogP3.31
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
ethyl 3-[[2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1151348
3-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 3968916
propan-2-yl 3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126336848
N-(3-acetylphenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500681
dimethyl 5-[[2-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19728421
4-methyl-N-[3-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1027203
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 2045904
N-(3-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895363
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 1153814) is methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)c1.
What is the InChIKey of methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is GWHNACYGWYKKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13-7-9-14(10-8-13)18-22-23-20(24(18)2)28-12-17(25)21-16-6-4-5-15(11-16)19(26)27-3/h4-11H,12H2,1-3H3,(H,21,25).
What are the key properties of methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1153814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).