5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole

C13H15ClN4O2S — CID 128899667

IUPAC5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C13H15ClN4O2S/c1-9-3-2-4-11(14)12(9)21(19,20)18-6-5-10(7-18)13-15-8-16-17-13/h2-4,8,10H,5-7H2,1H3,(H,15,16,17)
InChIKeyBFPHGXNXLQYWJO-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.94
Rot. Bonds3

About 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole

5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole (PubChem CID 128899667) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole
PubChem CID128899667
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCC(c2ncn[nH]2)C1
InChIInChI=1S/C13H15ClN4O2S/c1-9-3-2-4-11(14)12(9)21(19,20)18-6-5-10(7-18)13-15-8-16-17-13/h2-4,8,10H,5-7H2,1H3,(H,15,16,17)
InChIKeyBFPHGXNXLQYWJO-UHFFFAOYSA-N
XLogP1.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole (CID 128899667) is 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole is Cc1cccc(Cl)c1S(=O)(=O)N1CCC(c2ncn[nH]2)C1.
What is the InChIKey of 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole?
The InChIKey is BFPHGXNXLQYWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-9-3-2-4-11(14)12(9)21(19,20)18-6-5-10(7-18)13-15-8-16-17-13/h2-4,8,10H,5-7H2,1H3,(H,15,16,17).
What are the key properties of 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole?
5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole has a molecular weight of 326.81 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-3-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128899667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).