1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole

C22H24N4OS — CID 21381047

IUPAC1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole
SMILESCCn1c(SCCOc2ccccc2)nnc1-c1cn(CC)c2ccccc12
InChIInChI=1S/C22H24N4OS/c1-3-25-16-19(18-12-8-9-13-20(18)25)21-23-24-22(26(21)4-2)28-15-14-27-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyKZEPBMHYMRLGFA-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.11
Rot. Bonds8

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

1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole (PubChem CID 21381047) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole.

Molecular Properties

Compound Name1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole
PubChem CID21381047
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole
SMILESCCn1c(SCCOc2ccccc2)nnc1-c1cn(CC)c2ccccc12
InChIInChI=1S/C22H24N4OS/c1-3-25-16-19(18-12-8-9-13-20(18)25)21-23-24-22(26(21)4-2)28-15-14-27-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3
InChIKeyKZEPBMHYMRLGFA-UHFFFAOYSA-N
XLogP5.11
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]indole
CID 21380992
1-ethyl-3-[4-ethyl-5-[2-(5-methyl-2-propan-2-ylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]indole
CID 21381053
2-[[4-ethyl-5-(1-ethylindol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 21381033
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 112775652
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
3-benzyl-4-ethyl-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126115239
4-ethyl-3-[3-(4-methoxyphenoxy)propylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazole
CID 78812330
4-methyl-3-(2-phenoxyethylsulfanyl)-5-phenyl-1,2,4-triazole
CID 78762575
2-[[5-(1-ethylindol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 21381010
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
4-[5-(2-ethoxyethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]-2-phenylquinoline
CID 7753319
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole
CID 41423540

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole?
The IUPAC name of 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole (CID 21381047) is 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole.
What is the SMILES notation for 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole?
The canonical SMILES for 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole is CCn1c(SCCOc2ccccc2)nnc1-c1cn(CC)c2ccccc12.
What is the InChIKey of 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole?
The InChIKey is KZEPBMHYMRLGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-3-25-16-19(18-12-8-9-13-20(18)25)21-23-24-22(26(21)4-2)28-15-14-27-17-10-6-5-7-11-17/h5-13,16H,3-4,14-15H2,1-2H3.
What are the key properties of 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole?
1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole has a molecular weight of 392.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]indole is sourced from PubChem (CID 21381047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).