1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole

C17H16N4O2S — CID 2648657

IUPAC1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCOc1ccc(OCCSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C17H16N4O2S/c1-22-12-6-8-13(9-7-12)23-10-11-24-17-20-19-16-18-14-4-2-3-5-15(14)21(16)17/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyDHTDDTDMSSGGIC-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.39
Rot. Bonds6

About 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole

1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 2648657) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID2648657
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCOc1ccc(OCCSc2n[nH]c3nc4ccccc4n23)cc1
InChIInChI=1S/C17H16N4O2S/c1-22-12-6-8-13(9-7-12)23-10-11-24-17-20-19-16-18-14-4-2-3-5-15(14)21(16)17/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyDHTDDTDMSSGGIC-UHFFFAOYSA-N
XLogP3.39
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 7160511
1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 17190757
2-[2-(4-chlorophenoxy)ethylsulfanyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 2772456
2-methyl-5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-1,3,4-oxadiazole
CID 18085475
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-(2-methoxyethyl)benzimidazole
CID 112775589
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773025
3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 46270284
3-[3-(4-methoxyphenoxy)propylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 8602958
N-(2,6-dimethylphenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2469586
N-[(1R)-1-phenylethyl]-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 2448523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole (CID 2648657) is 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is COc1ccc(OCCSc2n[nH]c3nc4ccccc4n23)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is DHTDDTDMSSGGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-22-12-6-8-13(9-7-12)23-10-11-24-17-20-19-16-18-14-4-2-3-5-15(14)21(16)17/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 340.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 2648657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).