5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole

C24H27N5O2S — CID 25343180

IUPAC5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C)c2nc(C(C)C)no2)cc1
InChIInChI=1S/C24H27N5O2S/c1-5-30-20-13-11-19(12-14-20)29-21(15-18-9-7-6-8-10-18)26-27-24(29)32-17(4)23-25-22(16(2)3)28-31-23/h6-14,16-17H,5,15H2,1-4H3/t17-/m0/s1
InChIKeyXEWMSXAZSWFXIR-KRWDZBQOSA-N
MW449.58 g/mol
LogP5.62
Rot. Bonds9

About 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 25343180) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID25343180
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C)c2nc(C(C)C)no2)cc1
InChIInChI=1S/C24H27N5O2S/c1-5-30-20-13-11-19(12-14-20)29-21(15-18-9-7-6-8-10-18)26-27-24(29)32-17(4)23-25-22(16(2)3)28-31-23/h6-14,16-17H,5,15H2,1-4H3/t17-/m0/s1
InChIKeyXEWMSXAZSWFXIR-KRWDZBQOSA-N
XLogP5.62
TPSA78.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

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-benzyl-4-(4-ethoxyphenyl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 16960570
5-[1-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 42941837
5-[(1S)-1-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25349236
5-[(1R)-1-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35193100
4-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 30398325
(2R)-2-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51536460
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-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35163510
4-[4-phenyl-5-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 42948053
4-[4-phenyl-5-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]morpholine
CID 25332216
5-[1-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propyl-1,2,4-oxadiazole
CID 42947972

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 25343180) is 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole is CCOc1ccc(-n2c(Cc3ccccc3)nnc2S[C@@H](C)c2nc(C(C)C)no2)cc1.
What is the InChIKey of 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XEWMSXAZSWFXIR-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-5-30-20-13-11-19(12-14-20)29-21(15-18-9-7-6-8-10-18)26-27-24(29)32-17(4)23-25-22(16(2)3)28-31-23/h6-14,16-17H,5,15H2,1-4H3/t17-/m0/s1.
What are the key properties of 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 449.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[[5-benzyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 25343180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).