3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine

C11H19ClN4O2S — CID 79622809

IUPAC3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(Cn2cc(CCCl)nn2)C1
InChIInChI=1S/C11H19ClN4O2S/c1-19(17,18)16-6-2-3-10(8-16)7-15-9-11(4-5-12)13-14-15/h9-10H,2-8H2,1H3
InChIKeyUBCGYXVHIIJVGO-UHFFFAOYSA-N
MW306.82 g/mol
LogP0.73
Rot. Bonds5

About 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine

3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine (PubChem CID 79622809) has the molecular formula C11H19ClN4O2S and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine
PubChem CID79622809
Molecular FormulaC11H19ClN4O2S
Molecular Weight306.82 g/mol
Exact Mass306.09
IUPAC Name3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCS(=O)(=O)N1CCCC(Cn2cc(CCCl)nn2)C1
InChIInChI=1S/C11H19ClN4O2S/c1-19(17,18)16-6-2-3-10(8-16)7-15-9-11(4-5-12)13-14-15/h9-10H,2-8H2,1H3
InChIKeyUBCGYXVHIIJVGO-UHFFFAOYSA-N
XLogP0.73
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine 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

[1-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]triazol-4-yl]methanamine
CID 129496227
4-(2-chloroethyl)-1-(cyclobutylmethyl)triazole
CID 65461453
(3S)-3-[[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]triazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 30877153
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-yl]propan-1-amine
CID 106227548
1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-ol
CID 116799380
2-[[4-(2-chloroethyl)triazol-1-yl]methyl]-4-methylmorpholine
CID 79182053
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]ethanone
CID 79623164
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
5-cyclopropyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]triazol-4-amine
CID 79622158
N-[[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 79619913
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine (CID 79622809) is 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine is CS(=O)(=O)N1CCCC(Cn2cc(CCCl)nn2)C1.
What is the InChIKey of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
The InChIKey is UBCGYXVHIIJVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O2S/c1-19(17,18)16-6-2-3-10(8-16)7-15-9-11(4-5-12)13-14-15/h9-10H,2-8H2,1H3.
What are the key properties of 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine?
3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine has a molecular weight of 306.82 g/mol, XLogP of 0.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloroethyl)triazol-1-yl]methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 79622809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).