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

C22H24N4O2S — CID 21380992

IUPAC1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
SMILESCCn1cc(-c2nnc(SCCOc3ccc(OC)cc3)n2C)c2ccccc21
InChIInChI=1S/C22H24N4O2S/c1-4-26-15-19(18-7-5-6-8-20(18)26)21-23-24-22(25(21)2)29-14-13-28-17-11-9-16(27-3)10-12-17/h5-12,15H,4,13-14H2,1-3H3
InChIKeyXSGYPZFNACLEOE-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.64
Rot. Bonds8

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

1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole (PubChem CID 21380992) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
PubChem CID21380992
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
SMILESCCn1cc(-c2nnc(SCCOc3ccc(OC)cc3)n2C)c2ccccc21
InChIInChI=1S/C22H24N4O2S/c1-4-26-15-19(18-7-5-6-8-20(18)26)21-23-24-22(25(21)2)29-14-13-28-17-11-9-16(27-3)10-12-17/h5-12,15H,4,13-14H2,1-3H3
InChIKeyXSGYPZFNACLEOE-UHFFFAOYSA-N
XLogP4.64
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.64
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-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole
CID 21381047
1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole
CID 21381053
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
N-tert-butyl-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3159863
4-methyl-3-[2-(4-methylphenoxy)ethylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 2104359
2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 21381010
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
N-(3,5-dimethylphenyl)-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21380973
2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 21380978
N-(2,5-dimethylphenyl)-2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21380970
3-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 112777697
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 2436171

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole (CID 21380992) is 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole is CCn1cc(-c2nnc(SCCOc3ccc(OC)cc3)n2C)c2ccccc21.
What is the InChIKey of 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
The InChIKey is XSGYPZFNACLEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-4-26-15-19(18-7-5-6-8-20(18)26)21-23-24-22(25(21)2)29-14-13-28-17-11-9-16(27-3)10-12-17/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole?
1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole has a molecular weight of 408.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 21380992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).