(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

C22H25N3O3S — CID 41036990

IUPAC(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)C(=O)O1
InChIInChI=1S/C22H25N3O3S/c1-14-12-18(20(26)28-14)29-21-24-23-19(25(21)13-17-6-5-11-27-17)15-7-9-16(10-8-15)22(2,3)4/h5-11,14,18H,12-13H2,1-4H3/t14-,18+/m1/s1
InChIKeyVJZHQQPZARRHQA-KDOFPFPSSA-N
MW411.53 g/mol
LogP4.68
Rot. Bonds5

About (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 41036990) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID41036990
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)C(=O)O1
InChIInChI=1S/C22H25N3O3S/c1-14-12-18(20(26)28-14)29-21-24-23-19(25(21)13-17-6-5-11-27-17)15-7-9-16(10-8-15)22(2,3)4/h5-11,14,18H,12-13H2,1-4H3/t14-,18+/m1/s1
InChIKeyVJZHQQPZARRHQA-KDOFPFPSSA-N
XLogP4.68
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3S,5R)-3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 9399379
1-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7897694
(3R)-3-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 2578164
(2R)-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 41410428
1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55420142
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 55420000
N-butyl-2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7814542
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4818164
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 16541200
3-(4-chlorophenyl)-4-(furan-2-ylmethyl)-5-methylsulfanyl-1,2,4-triazole
CID 7989436
(3R,5R)-3-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40719503
(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 (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (CID 41036990) is (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is C[C@@H]1C[C@H](Sc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is VJZHQQPZARRHQA-KDOFPFPSSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-14-12-18(20(26)28-14)29-21-24-23-19(25(21)13-17-6-5-11-27-17)15-7-9-16(10-8-15)22(2,3)4/h5-11,14,18H,12-13H2,1-4H3/t14-,18+/m1/s1.
What are the key properties of (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
(3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 411.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 41036990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).