1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine

C17H22N4O2S — CID 84597635

IUPAC1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C17H22N4O2S/c22-24(23,17-7-6-15-4-1-5-16(15)9-17)21-8-2-3-14(11-21)10-20-13-18-12-19-20/h6-7,9,12-14H,1-5,8,10-11H2
InChIKeyYZYFQSSEMZPPDG-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.87
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine

1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 84597635) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID84597635
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccc2c(c1)CCC2)N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C17H22N4O2S/c22-24(23,17-7-6-15-4-1-5-16(15)9-17)21-8-2-3-14(11-21)10-20-13-18-12-19-20/h6-7,9,12-14H,1-5,8,10-11H2
InChIKeyYZYFQSSEMZPPDG-UHFFFAOYSA-N
XLogP1.87
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 84597635) is 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine is O=S(=O)(c1ccc2c(c1)CCC2)N1CCCC(Cn2cncn2)C1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is YZYFQSSEMZPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-24(23,17-7-6-15-4-1-5-16(15)9-17)21-8-2-3-14(11-21)10-20-13-18-12-19-20/h6-7,9,12-14H,1-5,8,10-11H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 346.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 84597635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).