1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole

C19H26N4O2S — CID 121150253

IUPAC1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
SMILESO=S(=O)(CC1CCCCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H26N4O2S/c24-26(25,15-16-7-3-1-4-8-16)22-12-11-18(13-22)23-14-19(20-21-23)17-9-5-2-6-10-17/h2,5-6,9-10,14,16,18H,1,3-4,7-8,11-13,15H2
InChIKeyOQEFCJCHPQSWSX-UHFFFAOYSA-N
MW374.51 g/mol
LogP3.10
Rot. Bonds5

About 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole

1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole (PubChem CID 121150253) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
PubChem CID121150253
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
SMILESO=S(=O)(CC1CCCCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1
InChIInChI=1S/C19H26N4O2S/c24-26(25,15-16-7-3-1-4-8-16)22-12-11-18(13-22)23-14-19(20-21-23)17-9-5-2-6-10-17/h2,5-6,9-10,14,16,18H,1,3-4,7-8,11-13,15H2
InChIKeyOQEFCJCHPQSWSX-UHFFFAOYSA-N
XLogP3.10
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
The IUPAC name of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole (CID 121150253) is 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole.
What is the SMILES notation for 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
The canonical SMILES for 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole is O=S(=O)(CC1CCCCC1)N1CCC(n2cc(-c3ccccc3)nn2)C1.
What is the InChIKey of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
The InChIKey is OQEFCJCHPQSWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c24-26(25,15-16-7-3-1-4-8-16)22-12-11-18(13-22)23-14-19(20-21-23)17-9-5-2-6-10-17/h2,5-6,9-10,14,16,18H,1,3-4,7-8,11-13,15H2.
What are the key properties of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole?
1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole has a molecular weight of 374.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole is sourced from PubChem (CID 121150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).