1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole

C12H16N4O2S — CID 95833627

IUPAC1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole
SMILESCS(=O)(=O)N1CCC[C@@H]1Cn1nnc2ccccc21
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)16-8-4-5-10(16)9-15-12-7-3-2-6-11(12)13-14-15/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyPUVPHTMYGXHJSC-SNVBAGLBSA-N
MW280.35 g/mol
LogP0.86
Rot. Bonds3

About 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole

1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole (PubChem CID 95833627) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole
PubChem CID95833627
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole
SMILESCS(=O)(=O)N1CCC[C@@H]1Cn1nnc2ccccc21
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)16-8-4-5-10(16)9-15-12-7-3-2-6-11(12)13-14-15/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1
InChIKeyPUVPHTMYGXHJSC-SNVBAGLBSA-N
XLogP0.86
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 92632422
[1-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]triazol-4-yl]methanol
CID 129493695
1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
CID 43044121
N-[2-[(2S)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 92634296
2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone
CID 94614680
1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
CID 43035720
1-methylsulfonylbenzotriazole
CID 792044
1-(cyclopenta-2,4-dien-1-ylmethyl)benzotriazole
CID 24884001
1-(propan-2-ylsulfonylmethyl)benzotriazole
CID 5096339
1-[2-(4-methylpiperidin-1-yl)ethyl]benzotriazole
CID 22989594
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
N-methyl-1-[[(2S)-1-methylsulfonylpiperidin-2-yl]methyl]triazole-4-carboxamide
CID 97289660

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole?
The IUPAC name of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole (CID 95833627) is 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole is CS(=O)(=O)N1CCC[C@@H]1Cn1nnc2ccccc21.
What is the InChIKey of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole?
The InChIKey is PUVPHTMYGXHJSC-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-19(17,18)16-8-4-5-10(16)9-15-12-7-3-2-6-11(12)13-14-15/h2-3,6-7,10H,4-5,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole?
1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole has a molecular weight of 280.35 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole is sourced from PubChem (CID 95833627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).