(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

C18H17N3O3S — CID 41084708

IUPAC(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1occc1-c1nnc(S[C@@H]2C[C@H](C)OC2=O)n1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-11-10-15(17(22)24-11)25-18-20-19-16(14-8-9-23-12(14)2)21(18)13-6-4-3-5-7-13/h3-9,11,15H,10H2,1-2H3/t11-,15+/m0/s1
InChIKeyRUQDQFGHSKWZFU-XHDPSFHLSA-N
MW355.42 g/mol
LogP3.63
Rot. Bonds4

About (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one

(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (PubChem CID 41084708) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
PubChem CID41084708
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
SMILESCc1occc1-c1nnc(S[C@@H]2C[C@H](C)OC2=O)n1-c1ccccc1
InChIInChI=1S/C18H17N3O3S/c1-11-10-15(17(22)24-11)25-18-20-19-16(14-8-9-23-12(14)2)21(18)13-6-4-3-5-7-13/h3-9,11,15H,10H2,1-2H3/t11-,15+/m0/s1
InChIKeyRUQDQFGHSKWZFU-XHDPSFHLSA-N
XLogP3.63
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719503
(2S)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 25412024
(2R)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
CID 25412020
3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 18133553
(4S)-4-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 51861721
(3S,5S)-3-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719367
(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25385728
(3R,5R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 135881978
1-[2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35361840
(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 41042328
3-(2-methylfuran-3-yl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40658153
2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 18130669

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The IUPAC name of (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one (CID 41084708) is (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one.
What is the SMILES notation for (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The canonical SMILES for (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is Cc1occc1-c1nnc(S[C@@H]2C[C@H](C)OC2=O)n1-c1ccccc1.
What is the InChIKey of (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
The InChIKey is RUQDQFGHSKWZFU-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-11-10-15(17(22)24-11)25-18-20-19-16(14-8-9-23-12(14)2)21(18)13-6-4-3-5-7-13/h3-9,11,15H,10H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one?
(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one has a molecular weight of 355.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one is sourced from PubChem (CID 41084708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).