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

C19H19N5O2S — CID 7815706

IUPAC4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1C
InChIInChI=1S/C19H19N5O2S/c1-12-5-3-4-6-15(12)18-22-23-19(24(18)2)27-11-16(25)21-14-9-7-13(8-10-14)17(20)26/h3-10H,11H2,1-2H3,(H2,20,26)(H,21,25)
InChIKeyMCGAQLVTWRKVMB-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.62
Rot. Bonds6

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

4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 7815706) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID7815706
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
SMILESCc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1C
InChIInChI=1S/C19H19N5O2S/c1-12-5-3-4-6-15(12)18-22-23-19(24(18)2)27-11-16(25)21-14-9-7-13(8-10-14)17(20)26/h3-10H,11H2,1-2H3,(H2,20,26)(H,21,25)
InChIKeyMCGAQLVTWRKVMB-UHFFFAOYSA-N
XLogP2.62
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
N-[4-(diethylamino)phenyl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18275659
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7815554
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7434298
ethyl 3-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126173087
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 994769
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3164822
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32799074
4-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2637150
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862
N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18078110

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide (CID 7815706) is 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1C.
What is the InChIKey of 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is MCGAQLVTWRKVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-12-5-3-4-6-15(12)18-22-23-19(24(18)2)27-11-16(25)21-14-9-7-13(8-10-14)17(20)26/h3-10H,11H2,1-2H3,(H2,20,26)(H,21,25).
What are the key properties of 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 381.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 7815706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).