(3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C23H25N3O3S — CID 41022841

IUPAC(3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCCc1ccc(OCc2nnc(S[C@@H]3CCOC3=O)n2[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O3S/c1-3-17-9-11-19(12-10-17)29-15-21-24-25-23(30-20-13-14-28-22(20)27)26(21)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20-/m1/s1
InChIKeyUETTUTNSSMGCLI-OXQOHEQNSA-N
MW423.54 g/mol
LogP4.44
Rot. Bonds8

About (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 41022841) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID41022841
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name(3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCCc1ccc(OCc2nnc(S[C@@H]3CCOC3=O)n2[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C23H25N3O3S/c1-3-17-9-11-19(12-10-17)29-15-21-24-25-23(30-20-13-14-28-22(20)27)26(21)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20-/m1/s1
InChIKeyUETTUTNSSMGCLI-OXQOHEQNSA-N
XLogP4.44
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 41022843
(3S)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7149694
(3R)-3-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 94799292
(3R)-3-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 42411442
3-[[5-[(4-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 166434927
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 17440325
3-[(4-ethylphenoxy)methyl]-5-ethylsulfanyl-4-(2-methylpropyl)-1,2,4-triazole
CID 112773934
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2520788
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
N-cyclopropyl-2-[[5-[(4-ethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17268917
3-[[4-benzyl-5-[(4-ethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1163566

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 41022841) is (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is CCc1ccc(OCc2nnc(S[C@@H]3CCOC3=O)n2[C@H](C)c2ccccc2)cc1.
What is the InChIKey of (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is UETTUTNSSMGCLI-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-3-17-9-11-19(12-10-17)29-15-21-24-25-23(30-20-13-14-28-22(20)27)26(21)16(2)18-7-5-4-6-8-18/h4-12,16,20H,3,13-15H2,1-2H3/t16-,20-/m1/s1.
What are the key properties of (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 423.54 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-[(4-ethylphenoxy)methyl]-4-[(1R)-1-phenylethyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 41022841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).