5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole

C24H24ClN5O3S — CID 60514261

IUPAC5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2nnc(SC(C)c3nc(C4CC4)no3)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H24ClN5O3S/c1-14-4-7-17(12-20(14)25)30-21(13-32-19-10-8-18(31-3)9-11-19)27-28-24(30)34-15(2)23-26-22(29-33-23)16-5-6-16/h4,7-12,15-16H,5-6,13H2,1-3H3
InChIKeyQXHBIWBMSJZQRG-UHFFFAOYSA-N
MW498.01 g/mol
LogP5.93
Rot. Bonds9

About 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole

5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole (PubChem CID 60514261) has the molecular formula C24H24ClN5O3S and a molecular weight of 498.01 g/mol. Its IUPAC name is 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
PubChem CID60514261
Molecular FormulaC24H24ClN5O3S
Molecular Weight498.01 g/mol
Exact Mass497.13
IUPAC Name5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2nnc(SC(C)c3nc(C4CC4)no3)n2-c2ccc(C)c(Cl)c2)cc1
InChIInChI=1S/C24H24ClN5O3S/c1-14-4-7-17(12-20(14)25)30-21(13-32-19-10-8-18(31-3)9-11-19)27-28-24(30)34-15(2)23-26-22(29-33-23)16-5-6-16/h4,7-12,15-16H,5-6,13H2,1-3H3
InChIKeyQXHBIWBMSJZQRG-UHFFFAOYSA-N
XLogP5.93
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole with MolForge

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Related Compounds

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
5-[1-[[5-(2-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 55848157
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16506218
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
3-cyclopropyl-5-[1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 60516195
2-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 16506223
(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 95705177
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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,2,4-oxadiazole
CID 78900452
[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-[(4-chlorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazole
CID 2046639
3-cyclopropyl-5-[(1R)-1-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 94477570

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole (CID 60514261) is 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole is COc1ccc(OCc2nnc(SC(C)c3nc(C4CC4)no3)n2-c2ccc(C)c(Cl)c2)cc1.
What is the InChIKey of 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
The InChIKey is QXHBIWBMSJZQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3S/c1-14-4-7-17(12-20(14)25)30-21(13-32-19-10-8-18(31-3)9-11-19)27-28-24(30)34-15(2)23-26-22(29-33-23)16-5-6-16/h4,7-12,15-16H,5-6,13H2,1-3H3.
What are the key properties of 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole?
5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole has a molecular weight of 498.01 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(3-chloro-4-methylphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole is sourced from PubChem (CID 60514261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).