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

C20H22N4O2S — CID 2773025

IUPAC1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCOc1ccc(OCCSc2nnc3n(C(C)C)c4ccccc4n23)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(2)23-17-6-4-5-7-18(17)24-19(23)21-22-20(24)27-13-12-26-16-10-8-15(25-3)9-11-16/h4-11,14H,12-13H2,1-3H3
InChIKeySJJMXMGLAPNDQZ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.44
Rot. Bonds7

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

1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 2773025) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID2773025
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCOc1ccc(OCCSc2nnc3n(C(C)C)c4ccccc4n23)cc1
InChIInChI=1S/C20H22N4O2S/c1-14(2)23-17-6-4-5-7-18(17)24-19(23)21-22-20(24)27-13-12-26-16-10-8-15(25-3)9-11-16/h4-11,14H,12-13H2,1-3H3
InChIKeySJJMXMGLAPNDQZ-UHFFFAOYSA-N
XLogP4.44
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenoxyethylsulfanyl)-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773019
3-[1-(2-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43869735
3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
CID 2773048
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030
1-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828401
1-benzylsulfanyl-4-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2772934
3-[1-(4-fluorophenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 43868643
3-[1-(4-methoxyphenoxy)ethyl]-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 43883596
1-[2-(4-chlorophenoxy)ethylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 27059247
1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
CID 21380992
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2648657
1-[2-(4-methylphenoxy)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493020

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole (CID 2773025) is 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole is COc1ccc(OCCSc2nnc3n(C(C)C)c4ccccc4n23)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is SJJMXMGLAPNDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-14(2)23-17-6-4-5-7-18(17)24-19(23)21-22-20(24)27-13-12-26-16-10-8-15(25-3)9-11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole?
1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 382.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 2773025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).