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

C20H20N4O2S — CID 135563498

IUPAC3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole
SMILESCOc1ccccc1OCCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C20H20N4O2S/c1-24-19(15-13-21-16-8-4-3-7-14(15)16)22-23-20(24)27-12-11-26-18-10-6-5-9-17(18)25-2/h3-10,13,21H,11-12H2,1-2H3
InChIKeyXNTKYAPSWMAMCP-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.14
Rot. Bonds7

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

3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole (PubChem CID 135563498) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole.

Molecular Properties

Compound Name3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole
PubChem CID135563498
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole
SMILESCOc1ccccc1OCCSc1nnc(-c2c[nH]c3ccccc23)n1C
InChIInChI=1S/C20H20N4O2S/c1-24-19(15-13-21-16-8-4-3-7-14(15)16)22-23-20(24)27-12-11-26-18-10-6-5-9-17(18)25-2/h3-10,13,21H,11-12H2,1-2H3
InChIKeyXNTKYAPSWMAMCP-UHFFFAOYSA-N
XLogP4.14
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.14
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

3-[4-methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 2233186
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2975254
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3437275
3-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)-1H-indole
CID 5048396
3-[4-cyclopropyl-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724598
3-[5-[(2S)-butan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-1H-indole
CID 135768479
N-(4-fluorophenyl)-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2977128
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
3-[4-cyclopropyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 135724592
N-cyclohexyl-2-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2233841

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole?
The IUPAC name of 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole (CID 135563498) is 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole.
What is the SMILES notation for 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole?
The canonical SMILES for 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole is COc1ccccc1OCCSc1nnc(-c2c[nH]c3ccccc23)n1C.
What is the InChIKey of 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole?
The InChIKey is XNTKYAPSWMAMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-24-19(15-13-21-16-8-4-3-7-14(15)16)22-23-20(24)27-12-11-26-18-10-6-5-9-17(18)25-2/h3-10,13,21H,11-12H2,1-2H3.
What are the key properties of 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole?
3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole has a molecular weight of 380.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-1H-indole is sourced from PubChem (CID 135563498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).