(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

C17H15N3O3S — CID 40719503

IUPAC(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](Sc2nnc(-c3ccco3)n2-c2ccccc2)C(=O)O1
InChIInChI=1S/C17H15N3O3S/c1-11-10-14(16(21)23-11)24-17-19-18-15(13-8-5-9-22-13)20(17)12-6-3-2-4-7-12/h2-9,11,14H,10H2,1H3/t11-,14-/m1/s1
InChIKeyPWNHGLBZSANSEU-BXUZGUMPSA-N
MW341.39 g/mol
LogP3.32
Rot. Bonds4

About (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 40719503) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID40719503
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@@H](Sc2nnc(-c3ccco3)n2-c2ccccc2)C(=O)O1
InChIInChI=1S/C17H15N3O3S/c1-11-10-14(16(21)23-11)24-17-19-18-15(13-8-5-9-22-13)20(17)12-6-3-2-4-7-12/h2-9,11,14H,10H2,1H3/t11-,14-/m1/s1
InChIKeyPWNHGLBZSANSEU-BXUZGUMPSA-N
XLogP3.32
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R,5S)-5-methyl-3-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 41084708
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 4280560
(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
(3S,5R)-5-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxolan-2-one
CID 41042328
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 726831
3-(furan-2-yl)-4-phenyl-5-propylsulfanyl-1,2,4-triazole
CID 2451643
(3R,5R)-3-[[4-(4-chlorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 135881978
(2S)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623022
(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40718138
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2659252
(3R,5R)-3-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399365

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (CID 40719503) is (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is C[C@@H]1C[C@@H](Sc2nnc(-c3ccco3)n2-c2ccccc2)C(=O)O1.
What is the InChIKey of (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is PWNHGLBZSANSEU-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-11-10-14(16(21)23-11)24-17-19-18-15(13-8-5-9-22-13)20(17)12-6-3-2-4-7-12/h2-9,11,14H,10H2,1H3/t11-,14-/m1/s1.
What are the key properties of (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 341.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 40719503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).