(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

C21H20FN3O4S — CID 40967160

IUPAC(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESCOc1ccc(OCc2nnc(S[C@@H]3C[C@@H](C)OC3=O)n2-c2ccccc2F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-13-11-18(20(26)29-13)30-21-24-23-19(25(21)17-6-4-3-5-16(17)22)12-28-15-9-7-14(27-2)8-10-15/h3-10,13,18H,11-12H2,1-2H3/t13-,18-/m1/s1
InChIKeyWMUGSACXVCHCSY-FZKQIMNGSA-N
MW429.47 g/mol
LogP3.79
Rot. Bonds7

About (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one

(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (PubChem CID 40967160) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
PubChem CID40967160
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
SMILESCOc1ccc(OCc2nnc(S[C@@H]3C[C@@H](C)OC3=O)n2-c2ccccc2F)cc1
InChIInChI=1S/C21H20FN3O4S/c1-13-11-18(20(26)29-13)30-21-24-23-19(25(21)17-6-4-3-5-16(17)22)12-28-15-9-7-14(27-2)8-10-15/h3-10,13,18H,11-12H2,1-2H3/t13-,18-/m1/s1
InChIKeyWMUGSACXVCHCSY-FZKQIMNGSA-N
XLogP3.79
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 7149694
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 7149688
N-cyclopropyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609567
(2S)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2609563
2-ethyl-5-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 37056625
(3S,5R)-3-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 40718138
tert-butyl 2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42966776
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4799397
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2404861
3-[[5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one
CID 78805132
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504326
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2552674

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The IUPAC name of (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one (CID 40967160) is (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one.
What is the SMILES notation for (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The canonical SMILES for (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is COc1ccc(OCc2nnc(S[C@@H]3C[C@@H](C)OC3=O)n2-c2ccccc2F)cc1.
What is the InChIKey of (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
The InChIKey is WMUGSACXVCHCSY-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-13-11-18(20(26)29-13)30-21-24-23-19(25(21)17-6-4-3-5-16(17)22)12-28-15-9-7-14(27-2)8-10-15/h3-10,13,18H,11-12H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one?
(3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one has a molecular weight of 429.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-5-methyloxolan-2-one is sourced from PubChem (CID 40967160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).