3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

C23H26N4O3S2 — CID 41216806

IUPAC3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESO=S(=O)(c1cccc(-c2nnc(SC[C@H]3CCCO3)n2-c2ccccc2)c1)N1CCCC1
InChIInChI=1S/C23H26N4O3S2/c28-32(29,26-13-4-5-14-26)21-12-6-8-18(16-21)22-24-25-23(31-17-20-11-7-15-30-20)27(22)19-9-2-1-3-10-19/h1-3,6,8-10,12,16,20H,4-5,7,11,13-15,17H2/t20-/m1/s1
InChIKeyXTJQOLXWZJAFAR-HXUWFJFHSA-N
MW470.62 g/mol
LogP3.99
Rot. Bonds7

About 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole

3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (PubChem CID 41216806) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
PubChem CID41216806
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
SMILESO=S(=O)(c1cccc(-c2nnc(SC[C@H]3CCCO3)n2-c2ccccc2)c1)N1CCCC1
InChIInChI=1S/C23H26N4O3S2/c28-32(29,26-13-4-5-14-26)21-12-6-8-18(16-21)22-24-25-23(31-17-20-11-7-15-30-20)27(22)19-9-2-1-3-10-19/h1-3,6,8-10,12,16,20H,4-5,7,11,13-15,17H2/t20-/m1/s1
InChIKeyXTJQOLXWZJAFAR-HXUWFJFHSA-N
XLogP3.99
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 17410611
(3S)-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40937998
3-benzhydrylsulfanyl-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole
CID 3623837
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
(3S,5R)-5-methyl-3-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 25385728
3-(2-chlorophenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 1241902
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
3-(4-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-phenyl-1,2,4-triazole
CID 3330077
N-(3-iodophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23884171
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23824097

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole (CID 41216806) is 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is O=S(=O)(c1cccc(-c2nnc(SC[C@H]3CCCO3)n2-c2ccccc2)c1)N1CCCC1.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
The InChIKey is XTJQOLXWZJAFAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c28-32(29,26-13-4-5-14-26)21-12-6-8-18(16-21)22-24-25-23(31-17-20-11-7-15-30-20)27(22)19-9-2-1-3-10-19/h1-3,6,8-10,12,16,20H,4-5,7,11,13-15,17H2/t20-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole?
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole has a molecular weight of 470.62 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazole is sourced from PubChem (CID 41216806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).