2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine

C17H22N4O2S — CID 87052240

IUPAC2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine
SMILESO=S(=O)(C1CC1)N1CCCCC1c1nncn1Cc1ccccc1
InChIInChI=1S/C17H22N4O2S/c22-24(23,15-9-10-15)21-11-5-4-8-16(21)17-19-18-13-20(17)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-16H,4-5,8-12H2
InChIKeyBKKMVZAWOATZTK-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.35
Rot. Bonds5

About 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine

2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine (PubChem CID 87052240) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine.

Molecular Properties

Compound Name2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine
PubChem CID87052240
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine
SMILESO=S(=O)(C1CC1)N1CCCCC1c1nncn1Cc1ccccc1
InChIInChI=1S/C17H22N4O2S/c22-24(23,15-9-10-15)21-11-5-4-8-16(21)17-19-18-13-20(17)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-16H,4-5,8-12H2
InChIKeyBKKMVZAWOATZTK-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine?
The IUPAC name of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine (CID 87052240) is 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine.
What is the SMILES notation for 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine?
The canonical SMILES for 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine is O=S(=O)(C1CC1)N1CCCCC1c1nncn1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine?
The InChIKey is BKKMVZAWOATZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-24(23,15-9-10-15)21-11-5-4-8-16(21)17-19-18-13-20(17)12-14-6-2-1-3-7-14/h1-3,6-7,13,15-16H,4-5,8-12H2.
What are the key properties of 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine?
2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine has a molecular weight of 346.46 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,2,4-triazol-3-yl)-1-cyclopropylsulfonylpiperidine is sourced from PubChem (CID 87052240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).