1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine

C14H18N4O2S — CID 75448661

IUPAC1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C14H18N4O2S/c19-21(20,14-6-2-1-3-7-14)18-8-4-5-13(10-18)9-17-12-15-11-16-17/h1-3,6-7,11-13H,4-5,8-10H2
InChIKeyKFFOEDOCCFHLEX-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.38
Rot. Bonds4

About 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine

1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (PubChem CID 75448661) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
PubChem CID75448661
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine
SMILESO=S(=O)(c1ccccc1)N1CCCC(Cn2cncn2)C1
InChIInChI=1S/C14H18N4O2S/c19-21(20,14-6-2-1-3-7-14)18-8-4-5-13(10-18)9-17-12-15-11-16-17/h1-3,6-7,11-13H,4-5,8-10H2
InChIKeyKFFOEDOCCFHLEX-UHFFFAOYSA-N
XLogP1.38
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine (CID 75448661) is 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine is O=S(=O)(c1ccccc1)N1CCCC(Cn2cncn2)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
The InChIKey is KFFOEDOCCFHLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c19-21(20,14-6-2-1-3-7-14)18-8-4-5-13(10-18)9-17-12-15-11-16-17/h1-3,6-7,11-13H,4-5,8-10H2.
What are the key properties of 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine?
1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine has a molecular weight of 306.39 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine is sourced from PubChem (CID 75448661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).