1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole

C18H24N4O2S — CID 121150175

IUPAC1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole
SMILESO=S(=O)(C1CCCCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C18H24N4O2S/c23-25(24,17-9-5-2-6-10-17)21-12-11-16(13-21)22-14-18(19-20-22)15-7-3-1-4-8-15/h1,3-4,7-8,14,16-17H,2,5-6,9-13H2
InChIKeyNYJQMVIMSHVCPE-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.85
Rot. Bonds4

About 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole

1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole (PubChem CID 121150175) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole.

Molecular Properties

Compound Name1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole
PubChem CID121150175
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole
SMILESO=S(=O)(C1CCCCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C18H24N4O2S/c23-25(24,17-9-5-2-6-10-17)21-12-11-16(13-21)22-14-18(19-20-22)15-7-3-1-4-8-15/h1,3-4,7-8,14,16-17H,2,5-6,9-13H2
InChIKeyNYJQMVIMSHVCPE-UHFFFAOYSA-N
XLogP2.85
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole?
The IUPAC name of 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole (CID 121150175) is 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole.
What is the SMILES notation for 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole?
The canonical SMILES for 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole is O=S(=O)(C1CCCCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole?
The InChIKey is NYJQMVIMSHVCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c23-25(24,17-9-5-2-6-10-17)21-12-11-16(13-21)22-14-18(19-20-22)15-7-3-1-4-8-15/h1,3-4,7-8,14,16-17H,2,5-6,9-13H2.
What are the key properties of 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole?
1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole has a molecular weight of 360.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexylsulfonylpyrrolidin-3-yl)-4-phenyltriazole is sourced from PubChem (CID 121150175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).