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

C20H20N4O3S — CID 651945

IUPACmethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C20H20N4O3S/c1-14-22-23-20(24(14)12-15-7-4-3-5-8-15)28-13-18(25)21-17-10-6-9-16(11-17)19(26)27-2/h3-11H,12-13H2,1-2H3,(H,21,25)
InChIKeyGKOGXBFWDFWNIU-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.15
Rot. Bonds7

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

methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 651945) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID651945
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1
InChIInChI=1S/C20H20N4O3S/c1-14-22-23-20(24(14)12-15-7-4-3-5-8-15)28-13-18(25)21-17-10-6-9-16(11-17)19(26)27-2/h3-11H,12-13H2,1-2H3,(H,21,25)
InChIKeyGKOGXBFWDFWNIU-UHFFFAOYSA-N
XLogP3.15
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-bromophenyl)acetamide
CID 40918479
5-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxamide
CID 4842100
methyl 3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 51141111
ethyl 3-[[2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 1146557
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(tetrazol-1-yl)phenyl]acetamide
CID 34549774
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1151545
methyl 3-[[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 99946273
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 112769991
methyl 3-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 1457184
N-(3-chlorophenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169039
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7988948
N-(3-acetylphenyl)-2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163487

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate (CID 651945) is methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is GKOGXBFWDFWNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-22-23-20(24(14)12-15-7-4-3-5-8-15)28-13-18(25)21-17-10-6-9-16(11-17)19(26)27-2/h3-11H,12-13H2,1-2H3,(H,21,25).
What are the key properties of methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate?
methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 651945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).