N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

C19H19N5OS — CID 18100442

IUPACN-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C19H19N5OS/c1-13-7-9-14(10-8-13)11-23(2)17(25)12-26-19-22-21-18-20-15-5-3-4-6-16(15)24(18)19/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyHLQHWVHISJTTJW-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.27
Rot. Bonds5

About N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 18100442) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
PubChem CID18100442
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC NameN-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESCc1ccc(CN(C)C(=O)CSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C19H19N5OS/c1-13-7-9-14(10-8-13)11-23(2)17(25)12-26-19-22-21-18-20-15-5-3-4-6-16(15)24(18)19/h3-10H,11-12H2,1-2H3,(H,20,21)
InChIKeyHLQHWVHISJTTJW-UHFFFAOYSA-N
XLogP3.27
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 18081749
N-(2,6-dimethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2469586
N-cyclohexyl-N-propan-2-yl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 17398955
N-[(4-chlorophenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2705274
N-methyl-N-[(4-methylphenyl)methyl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7895645
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 4538606
N-cyclopropyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2518349
N-(2,6-diethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2634212
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
N-(1-ethylbenzimidazol-2-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2773086
ethyl 1-[2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 18100440

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 18100442) is N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is Cc1ccc(CN(C)C(=O)CSc2n[nH]c3nc4ccccc4n23)cc1.
What is the InChIKey of N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The InChIKey is HLQHWVHISJTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-13-7-9-14(10-8-13)11-23(2)17(25)12-26-19-22-21-18-20-15-5-3-4-6-16(15)24(18)19/h3-10H,11-12H2,1-2H3,(H,20,21).
What are the key properties of N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 365.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylphenyl)methyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 18100442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).