2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole

C13H15ClN4O2S — CID 121178855

IUPAC2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
SMILESO=S(=O)(Cc1cccc(Cl)c1)N1CCC(n2nccn2)C1
InChIInChI=1S/C13H15ClN4O2S/c14-12-3-1-2-11(8-12)10-21(19,20)17-7-4-13(9-17)18-15-5-6-16-18/h1-3,5-6,8,13H,4,7,9-10H2
InChIKeyQUSBNNRAJUEOSJ-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.71
Rot. Bonds4

About 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole

2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole (PubChem CID 121178855) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
PubChem CID121178855
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
SMILESO=S(=O)(Cc1cccc(Cl)c1)N1CCC(n2nccn2)C1
InChIInChI=1S/C13H15ClN4O2S/c14-12-3-1-2-11(8-12)10-21(19,20)17-7-4-13(9-17)18-15-5-6-16-18/h1-3,5-6,8,13H,4,7,9-10H2
InChIKeyQUSBNNRAJUEOSJ-UHFFFAOYSA-N
XLogP1.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
CID 121178833
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178856
2-[(3R)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892345
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 92641774
(3R,8aS)-2-[(3-chlorophenyl)methylsulfonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137340687
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-cyclopentylpiperidine-3-carboxamide
CID 92641664
(3S)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641651
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92641652
(3R)-1-[(3-chlorophenyl)methylsulfonyl]-N-ethylpiperidine-3-carboxamide
CID 92641650
3-tert-butyl-8-[(3-chlorophenyl)methylsulfonyl]-3,8-diazabicyclo[3.2.1]octane
CID 137444331

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
The IUPAC name of 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole (CID 121178855) is 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole is O=S(=O)(Cc1cccc(Cl)c1)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
The InChIKey is QUSBNNRAJUEOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c14-12-3-1-2-11(8-12)10-21(19,20)17-7-4-13(9-17)18-15-5-6-16-18/h1-3,5-6,8,13H,4,7,9-10H2.
What are the key properties of 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole has a molecular weight of 326.81 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methylsulfonyl]pyrrolidin-3-yl]triazole is sourced from PubChem (CID 121178855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).