1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol

C12H22N4O3S — CID 128975140

IUPAC1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
SMILESCCS(=O)(=O)N1CCCC(O)(c2cn(C(C)C)nn2)C1
InChIInChI=1S/C12H22N4O3S/c1-4-20(18,19)15-7-5-6-12(17,9-15)11-8-16(10(2)3)14-13-11/h8,10,17H,4-7,9H2,1-3H3
InChIKeyPYSFEJJFLVJLAS-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.49
Rot. Bonds4

About 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol

1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol (PubChem CID 128975140) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol.

Molecular Properties

Compound Name1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
PubChem CID128975140
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol
SMILESCCS(=O)(=O)N1CCCC(O)(c2cn(C(C)C)nn2)C1
InChIInChI=1S/C12H22N4O3S/c1-4-20(18,19)15-7-5-6-12(17,9-15)11-8-16(10(2)3)14-13-11/h8,10,17H,4-7,9H2,1-3H3
InChIKeyPYSFEJJFLVJLAS-UHFFFAOYSA-N
XLogP0.49
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The IUPAC name of 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol (CID 128975140) is 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol.
What is the SMILES notation for 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The canonical SMILES for 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol is CCS(=O)(=O)N1CCCC(O)(c2cn(C(C)C)nn2)C1.
What is the InChIKey of 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
The InChIKey is PYSFEJJFLVJLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-4-20(18,19)15-7-5-6-12(17,9-15)11-8-16(10(2)3)14-13-11/h8,10,17H,4-7,9H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol?
1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol has a molecular weight of 302.40 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-3-(1-propan-2-yltriazol-4-yl)piperidin-3-ol is sourced from PubChem (CID 128975140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).