3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

C20H20N4OS — CID 2233186

IUPAC3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1ccccc1OCCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C20H20N4OS/c1-14-7-3-6-10-18(14)25-11-12-26-20-23-22-19(24(20)2)16-13-21-17-9-5-4-8-15(16)17/h3-10,13,21H,11-12H2,1-2H3
InChIKeyXMBMSUOMZOXEAJ-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.44
Rot. Bonds6

About 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole

3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 2233186) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
PubChem CID2233186
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
SMILESCc1ccccc1OCCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C20H20N4OS/c1-14-7-3-6-10-18(14)25-11-12-26-20-23-22-19(24(20)2)16-13-21-17-9-5-4-8-15(16)17/h3-10,13,21H,11-12H2,1-2H3
InChIKeyXMBMSUOMZOXEAJ-UHFFFAOYSA-N
XLogP4.44
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole (CID 2233186) is 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is Cc1ccccc1OCCSc1nnc(-c2c[nH]c3ccccc23)n1C.
What is the InChIKey of 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is XMBMSUOMZOXEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-14-7-3-6-10-18(14)25-11-12-26-20-23-22-19(24(20)2)16-13-21-17-9-5-4-8-15(16)17/h3-10,13,21H,11-12H2,1-2H3.
What are the key properties of 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole?
3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 364.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 2233186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).