2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

C20H19N5O2S — CID 40559953

IUPAC2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCCOc1ccc(-n2c(SCc3nnc(C)o3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C20H19N5O2S/c1-3-26-17-11-9-16(10-12-17)25-19(15-7-5-4-6-8-15)23-24-20(25)28-13-18-22-21-14(2)27-18/h4-12H,3,13H2,1-2H3
InChIKeyVRIHPFOSJCZIJX-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.32
Rot. Bonds7

About 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole

2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 40559953) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
PubChem CID40559953
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
SMILESCCOc1ccc(-n2c(SCc3nnc(C)o3)nnc2-c2ccccc2)cc1
InChIInChI=1S/C20H19N5O2S/c1-3-26-17-11-9-16(10-12-17)25-19(15-7-5-4-6-8-15)23-24-20(25)28-13-18-22-21-14(2)27-18/h4-12H,3,13H2,1-2H3
InChIKeyVRIHPFOSJCZIJX-UHFFFAOYSA-N
XLogP4.32
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[5-(4-tert-butylphenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16541208
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16509729
4-[5-benzylsulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 4014314
2-tert-butyl-5-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 39060372
5-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 4555507
5-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 3986057
2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 112781732
3-(4-ethoxyphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 9360898
4-(4-ethoxyphenyl)-3-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 4244994
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 37078179
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78819697
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78763610

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole (CID 40559953) is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is CCOc1ccc(-n2c(SCc3nnc(C)o3)nnc2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is VRIHPFOSJCZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-3-26-17-11-9-16(10-12-17)25-19(15-7-5-4-6-8-15)23-24-20(25)28-13-18-22-21-14(2)27-18/h4-12H,3,13H2,1-2H3.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 393.47 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 40559953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).