3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

C24H25N5O2S — CID 55845418

IUPAC3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCc1nnc(SC(C)c2nc(C3CC3)no2)n1-c1ccccc1
InChIInChI=1S/C24H25N5O2S/c1-15-8-7-9-16(2)21(15)30-14-20-26-27-24(29(20)19-10-5-4-6-11-19)32-17(3)23-25-22(28-31-23)18-12-13-18/h4-11,17-18H,12-14H2,1-3H3
InChIKeyXJIRHKKDOXDJTP-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.58
Rot. Bonds8

About 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole

3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (PubChem CID 55845418) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
PubChem CID55845418
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
SMILESCc1cccc(C)c1OCc1nnc(SC(C)c2nc(C3CC3)no2)n1-c1ccccc1
InChIInChI=1S/C24H25N5O2S/c1-15-8-7-9-16(2)21(15)30-14-20-26-27-24(29(20)19-10-5-4-6-11-19)32-17(3)23-25-22(28-31-23)18-12-13-18/h4-11,17-18H,12-14H2,1-3H3
InChIKeyXJIRHKKDOXDJTP-UHFFFAOYSA-N
XLogP5.58
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

3-cyclopropyl-5-[1-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 78900452
3-cyclopropyl-5-[1-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60513503
3-cyclopropyl-5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60516195
5-[1-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 55848157
5-[(1S)-1-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 25337255
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42977106
3-cyclopropyl-5-[1-[(2-methylphenyl)methylsulfanyl]ethyl]-1,2,4-oxadiazole
CID 87018138
3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634427
3-cyclopropyl-5-[1-(2-phenoxyethylsulfanyl)ethyl]-1,2,4-oxadiazole
CID 87018157
[5-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-4-propyl-1,2,4-triazol-3-yl]methanol
CID 97099045
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
3-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 25345907

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole (CID 55845418) is 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is Cc1cccc(C)c1OCc1nnc(SC(C)c2nc(C3CC3)no2)n1-c1ccccc1.
What is the InChIKey of 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
The InChIKey is XJIRHKKDOXDJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15-8-7-9-16(2)21(15)30-14-20-26-27-24(29(20)19-10-5-4-6-11-19)32-17(3)23-25-22(28-31-23)18-12-13-18/h4-11,17-18H,12-14H2,1-3H3.
What are the key properties of 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole?
3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole has a molecular weight of 447.56 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[1-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55845418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).