2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole

C19H20N4O2S — CID 121178887

IUPAC2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESCc1cccc(-c2ccc(S(=O)(=O)N3CCC(n4nccn4)C3)cc2)c1
InChIInChI=1S/C19H20N4O2S/c1-15-3-2-4-17(13-15)16-5-7-19(8-6-16)26(24,25)22-12-9-18(14-22)23-20-10-11-21-23/h2-8,10-11,13,18H,9,12,14H2,1H3
InChIKeyNANOKEKJGOBECY-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.89
Rot. Bonds4

About 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole

2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole (PubChem CID 121178887) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
PubChem CID121178887
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
SMILESCc1cccc(-c2ccc(S(=O)(=O)N3CCC(n4nccn4)C3)cc2)c1
InChIInChI=1S/C19H20N4O2S/c1-15-3-2-4-17(13-15)16-5-7-19(8-6-16)26(24,25)22-12-9-18(14-22)23-20-10-11-21-23/h2-8,10-11,13,18H,9,12,14H2,1H3
InChIKeyNANOKEKJGOBECY-UHFFFAOYSA-N
XLogP2.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole (CID 121178887) is 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole is Cc1cccc(-c2ccc(S(=O)(=O)N3CCC(n4nccn4)C3)cc2)c1.
What is the InChIKey of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is NANOKEKJGOBECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-15-3-2-4-17(13-15)16-5-7-19(8-6-16)26(24,25)22-12-9-18(14-22)23-20-10-11-21-23/h2-8,10-11,13,18H,9,12,14H2,1H3.
What are the key properties of 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole?
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 368.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 121178887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).