4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole

C17H22N4O2S — CID 121190836

IUPAC4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
SMILESCc1ccc(CS(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-2-4-14(5-3-13)12-24(22,23)20-9-8-16(10-20)21-11-17(18-19-21)15-6-7-15/h2-5,11,15-16H,6-10,12H2,1H3
InChIKeyQLQIFQDERONKTD-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.24
Rot. Bonds5

About 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole

4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole (PubChem CID 121190836) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
PubChem CID121190836
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole
SMILESCc1ccc(CS(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C17H22N4O2S/c1-13-2-4-14(5-3-13)12-24(22,23)20-9-8-16(10-20)21-11-17(18-19-21)15-6-7-15/h2-5,11,15-16H,6-10,12H2,1H3
InChIKeyQLQIFQDERONKTD-UHFFFAOYSA-N
XLogP2.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-1-(1-ethylsulfonylpyrrolidin-3-yl)triazole
CID 121190734
4-cyclopropyl-1-[(3R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124892518
3-(4-cyclopropyltriazol-1-yl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 121190795
4-[4-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 121021163
3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121190809
4-cyclopropyl-1-[1-(2-methylpropylsulfonyl)azetidin-3-yl]triazole
CID 121190273
1-[(4-methylphenyl)methylsulfonyl]-4-pyrazol-1-ylpiperidine
CID 110871226
1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
CID 121021160
4-cyclopropyl-1-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124725171
4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190782
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 121190589

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
The IUPAC name of 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole (CID 121190836) is 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole.
What is the SMILES notation for 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
The canonical SMILES for 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole is Cc1ccc(CS(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1.
What is the InChIKey of 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
The InChIKey is QLQIFQDERONKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-13-2-4-14(5-3-13)12-24(22,23)20-9-8-16(10-20)21-11-17(18-19-21)15-6-7-15/h2-5,11,15-16H,6-10,12H2,1H3.
What are the key properties of 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole?
4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole has a molecular weight of 346.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-[1-[(4-methylphenyl)methylsulfonyl]pyrrolidin-3-yl]triazole is sourced from PubChem (CID 121190836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).