(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C21H21N3O4S — CID 2520788

IUPAC(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCCOc1ccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-27-17-10-6-15(7-11-17)24-19(14-4-8-16(26-2)9-5-14)22-23-21(24)29-18-12-13-28-20(18)25/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPAXBHIJCDBOIOT-SFHVURJKSA-N
MW411.48 g/mol
LogP3.75
Rot. Bonds7

About (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 2520788) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID2520788
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCCOc1ccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-27-17-10-6-15(7-11-17)24-19(14-4-8-16(26-2)9-5-14)22-23-21(24)29-18-12-13-28-20(18)25/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1
InChIKeyPAXBHIJCDBOIOT-SFHVURJKSA-N
XLogP3.75
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one with MolForge

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Related Compounds

(3S)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7812958
(3R)-3-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2088382
(3S)-3-[[5-(4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2611908
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
(3S)-3-[[5-(4-methoxyphenyl)-4-[(1S,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 6601436
(3R)-3-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2577569
(3R)-3-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7278268
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 7814624
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987
3-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 3491678
(3R)-3-[[4-[4-(difluoromethylsulfanyl)phenyl]-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25356656
(3S)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7149694

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 2520788) is (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is CCOc1ccc(-n2c(S[C@H]3CCOC3=O)nnc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is PAXBHIJCDBOIOT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-27-17-10-6-15(7-11-17)24-19(14-4-8-16(26-2)9-5-14)22-23-21(24)29-18-12-13-28-20(18)25/h4-11,18H,3,12-13H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 411.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 2520788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).