1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole

C19H20N4OS — CID 2773019

IUPAC1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCC(C)n1c2ccccc2n2c(SCCOc3ccccc3)nnc12
InChIInChI=1S/C19H20N4OS/c1-14(2)22-16-10-6-7-11-17(16)23-18(22)20-21-19(23)25-13-12-24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyQWPQAVNMCVYVIL-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.44
Rot. Bonds6

About 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole

1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 2773019) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID2773019
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCC(C)n1c2ccccc2n2c(SCCOc3ccccc3)nnc12
InChIInChI=1S/C19H20N4OS/c1-14(2)22-16-10-6-7-11-17(16)23-18(22)20-21-19(23)25-13-12-24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKeyQWPQAVNMCVYVIL-UHFFFAOYSA-N
XLogP4.44
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
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-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773025
3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
CID 2773048
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
3-(2-phenoxyethylsulfanyl)-5-propan-2-yl-[1,2,4]triazino[5,6-b]indole
CID 5296945
4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-amine
CID 60733066
N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2773071
1-[2-(3-methylphenoxy)ethylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2426640
1-[2-(4-methylphenoxy)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493020
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902
1-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 35195442
3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43869735

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole (CID 2773019) is 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole is CC(C)n1c2ccccc2n2c(SCCOc3ccccc3)nnc12.
What is the InChIKey of 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is QWPQAVNMCVYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-14(2)22-16-10-6-7-11-17(16)23-18(22)20-21-19(23)25-13-12-24-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 352.46 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 2773019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).