1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one

C13H22N4O3S — CID 47075894

IUPAC1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one
SMILESCC(C)n1cnnc1S(=O)(=O)C(C)C(=O)N1CCCCC1
InChIInChI=1S/C13H22N4O3S/c1-10(2)17-9-14-15-13(17)21(19,20)11(3)12(18)16-7-5-4-6-8-16/h9-11H,4-8H2,1-3H3
InChIKeyCASQUAPPTMOHEK-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.03
Rot. Bonds4

About 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one

1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one (PubChem CID 47075894) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one.

Molecular Properties

Compound Name1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one
PubChem CID47075894
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one
SMILESCC(C)n1cnnc1S(=O)(=O)C(C)C(=O)N1CCCCC1
InChIInChI=1S/C13H22N4O3S/c1-10(2)17-9-14-15-13(17)21(19,20)11(3)12(18)16-7-5-4-6-8-16/h9-11H,4-8H2,1-3H3
InChIKeyCASQUAPPTMOHEK-UHFFFAOYSA-N
XLogP1.03
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one?
The IUPAC name of 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one (CID 47075894) is 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one.
What is the SMILES notation for 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one?
The canonical SMILES for 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one is CC(C)n1cnnc1S(=O)(=O)C(C)C(=O)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one?
The InChIKey is CASQUAPPTMOHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10(2)17-9-14-15-13(17)21(19,20)11(3)12(18)16-7-5-4-6-8-16/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one?
1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one has a molecular weight of 314.41 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfonyl]propan-1-one is sourced from PubChem (CID 47075894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).