3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C13H14Cl2N4O2S — CID 75396604

IUPAC3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N4O2S/c1-18-8-16-17-13(18)11-3-2-6-19(11)22(20,21)12-7-9(14)4-5-10(12)15/h4-5,7-8,11H,2-3,6H2,1H3
InChIKeyOHZNVMPIBJONLQ-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.65
Rot. Bonds3

About 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 75396604) has the molecular formula C13H14Cl2N4O2S and a molecular weight of 361.25 g/mol. Its IUPAC name is 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID75396604
Molecular FormulaC13H14Cl2N4O2S
Molecular Weight361.25 g/mol
Exact Mass360.02
IUPAC Name3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1C1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N4O2S/c1-18-8-16-17-13(18)11-3-2-6-19(11)22(20,21)12-7-9(14)4-5-10(12)15/h4-5,7-8,11H,2-3,6H2,1H3
InChIKeyOHZNVMPIBJONLQ-UHFFFAOYSA-N
XLogP2.65
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-1-(2,5-dichlorophenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105470
(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 95824716
1-(3-methoxyphenyl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 87052108
5-[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]-1-methylpyrazole
CID 136561171
2-(3-bromopropyl)-1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 80674869
2-(4-methyl-1,2,4-triazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 87052111
2-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]acetic acid
CID 61372074
4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine
CID 164640992
3-[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-7-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262982
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536952
3-[(2R)-1-[(2R)-2-(3-chlorophenyl)propyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 99823891

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 75396604) is 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole is Cn1cnnc1C1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is OHZNVMPIBJONLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O2S/c1-18-8-16-17-13(18)11-3-2-6-19(11)22(20,21)12-7-9(14)4-5-10(12)15/h4-5,7-8,11H,2-3,6H2,1H3.
What are the key properties of 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 361.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 75396604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).