5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

C15H20N4O3S — CID 128975087

IUPAC5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(S(=O)(=O)CCc2ccccc2)C1
InChIInChI=1S/C15H20N4O3S/c1-22-13-9-14(15-16-11-17-18-15)19(10-13)23(20,21)8-7-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,16,17,18)/t13-,14+/m1/s1
InChIKeyXLSVSGACZRDVMI-KGLIPLIRSA-N
MW336.42 g/mol
LogP1.14
Rot. Bonds6

About 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole

5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128975087) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128975087
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(S(=O)(=O)CCc2ccccc2)C1
InChIInChI=1S/C15H20N4O3S/c1-22-13-9-14(15-16-11-17-18-15)19(10-13)23(20,21)8-7-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,16,17,18)/t13-,14+/m1/s1
InChIKeyXLSVSGACZRDVMI-KGLIPLIRSA-N
XLogP1.14
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975092
5-[(2S,4R)-4-methoxy-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128982701
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 128990463
5-[(2S,4R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128975121
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 128985231
2-[3-(methoxymethyl)phenyl]-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985320
5-[(2S,4R)-4-methoxy-1-(naphthalen-1-ylmethyl)pyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979976
methyl 4-hydroxy-1-(2-phenylethylsulfonyl)pyrrolidine-2-carboxylate
CID 115971421
1-benzofuran-2-yl-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985395
3-[2-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethyl]quinazolin-4-one
CID 128982702
2-(2,3-dihydroindol-1-yl)-1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]ethanone
CID 128985139
5-[(2S,4R)-1-[(4-imidazol-1-ylphenyl)methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
CID 128979829

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128975087) is 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(S(=O)(=O)CCc2ccccc2)C1.
What is the InChIKey of 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is XLSVSGACZRDVMI-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-22-13-9-14(15-16-11-17-18-15)19(10-13)23(20,21)8-7-12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3,(H,16,17,18)/t13-,14+/m1/s1.
What are the key properties of 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 336.42 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-4-methoxy-1-(2-phenylethylsulfonyl)pyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128975087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).