2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

C19H18N6O2S — CID 24683799

IUPAC2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C)c1
InChIInChI=1S/C19H18N6O2S/c1-11-4-3-5-12(8-11)17-23-24-19(25(17)2)28-10-16(26)20-13-6-7-14-15(9-13)22-18(27)21-14/h3-9H,10H2,1-2H3,(H,20,26)(H2,21,22,27)
InChIKeyIPBXGSBSKDBFSZ-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.69
Rot. Bonds5

About 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 24683799) has the molecular formula C19H18N6O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
PubChem CID24683799
Molecular FormulaC19H18N6O2S
Molecular Weight394.46 g/mol
Exact Mass394.12
IUPAC Name2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESCc1cccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C)c1
InChIInChI=1S/C19H18N6O2S/c1-11-4-3-5-12(8-11)17-23-24-19(25(17)2)28-10-16(26)20-13-6-7-14-15(9-13)22-18(27)21-14/h3-9H,10H2,1-2H3,(H,20,26)(H2,21,22,27)
InChIKeyIPBXGSBSKDBFSZ-UHFFFAOYSA-N
XLogP2.69
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1130255
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2085616
N-(2,6-dichlorophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729998
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2570978
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-[[4-methyl-5-[(N-methylsulfonylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 26368771
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 2126238
N-(4-fluorophenyl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6500680
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 18203573
N-(5-chloro-2-pyridinyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2099727
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1346507

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The IUPAC name of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (CID 24683799) is 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2C)c1.
What is the InChIKey of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The InChIKey is IPBXGSBSKDBFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2S/c1-11-4-3-5-12(8-11)17-23-24-19(25(17)2)28-10-16(26)20-13-6-7-14-15(9-13)22-18(27)21-14/h3-9H,10H2,1-2H3,(H,20,26)(H2,21,22,27).
What are the key properties of 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 394.46 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 24683799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).