5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

C21H18N6OS — CID 135563543

IUPAC5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N6OS/c1-2-27-20(16-12-22-17-11-7-6-10-15(16)17)24-25-21(27)29-13-18-23-19(26-28-18)14-8-4-3-5-9-14/h3-12,22H,2,13H2,1H3
InChIKeyIYPLNLYTXKQSTJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.79
Rot. Bonds6

About 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole

5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (PubChem CID 135563543) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
PubChem CID135563543
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
SMILESCCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1c[nH]c2ccccc12
InChIInChI=1S/C21H18N6OS/c1-2-27-20(16-12-22-17-11-7-6-10-15(16)17)24-25-21(27)29-13-18-23-19(26-28-18)14-8-4-3-5-9-14/h3-12,22H,2,13H2,1H3
InChIKeyIYPLNLYTXKQSTJ-UHFFFAOYSA-N
XLogP4.79
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole 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

3-(4-chlorophenyl)-5-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 2230054
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
3-[4-ethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-1H-indole
CID 5064385
5-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 27382609
5-[[4-ethyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 42987880
5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 21380544
2-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1255528
3-[4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-1H-indole
CID 5061070
3-cyclopropyl-5-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 86924596
3-(2-chlorophenyl)-5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601566
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 135623366
3-(4-ethoxyphenyl)-5-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 3902949

Frequently Asked Questions

What is the IUPAC name of 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole (CID 135563543) is 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is CCn1c(SCc2nc(-c3ccccc3)no2)nnc1-c1c[nH]c2ccccc12.
What is the InChIKey of 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
The InChIKey is IYPLNLYTXKQSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-2-27-20(16-12-22-17-11-7-6-10-15(16)17)24-25-21(27)29-13-18-23-19(26-28-18)14-8-4-3-5-9-14/h3-12,22H,2,13H2,1H3.
What are the key properties of 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole?
5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole has a molecular weight of 402.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-ethyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 135563543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).