N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

C18H16N6O4S — CID 3944629

IUPACN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESCOc1cc(NC(=O)CSc2n[nH]c3nc4ccccc4n23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O4S/c1-10-7-14(24(26)27)15(28-2)8-12(10)19-16(25)9-29-18-22-21-17-20-11-5-3-4-6-13(11)23(17)18/h3-8H,9H2,1-2H3,(H,19,25)(H,20,21)
InChIKeyZHGQCORUXRKAPF-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.17
Rot. Bonds6

About N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide

N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (PubChem CID 3944629) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
PubChem CID3944629
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC NameN-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
SMILESCOc1cc(NC(=O)CSc2n[nH]c3nc4ccccc4n23)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N6O4S/c1-10-7-14(24(26)27)15(28-2)8-12(10)19-16(25)9-29-18-22-21-17-20-11-5-3-4-6-13(11)23(17)18/h3-8H,9H2,1-2H3,(H,19,25)(H,20,21)
InChIKeyZHGQCORUXRKAPF-UHFFFAOYSA-N
XLogP3.17
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dimethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2469586
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5126472
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558414
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3616017
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 3540425
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2469967
N-(2,6-diethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2634212
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 5024601
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 4684914
N-(1-ethylbenzimidazol-2-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2773086
2-(2-chloroanilino)-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
CID 9098737
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5176023

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The IUPAC name of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide (CID 3944629) is N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide.
What is the SMILES notation for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The canonical SMILES for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is COc1cc(NC(=O)CSc2n[nH]c3nc4ccccc4n23)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
The InChIKey is ZHGQCORUXRKAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-10-7-14(24(26)27)15(28-2)8-12(10)19-16(25)9-29-18-22-21-17-20-11-5-3-4-6-13(11)23(17)18/h3-8H,9H2,1-2H3,(H,19,25)(H,20,21).
What are the key properties of N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide?
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide has a molecular weight of 412.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-methyl-4-nitrophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide is sourced from PubChem (CID 3944629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).