5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile

C16H20N6O — CID 129482258

IUPAC5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESCC(C)n1cc([C@]2(O)CCCN(c3ccc(C#N)nc3)C2)nn1
InChIInChI=1S/C16H20N6O/c1-12(2)22-10-15(19-20-22)16(23)6-3-7-21(11-16)14-5-4-13(8-17)18-9-14/h4-5,9-10,12,23H,3,6-7,11H2,1-2H3/t16-/m0/s1
InChIKeyDSNLFFYJOYBOKN-INIZCTEOSA-N
MW312.38 g/mol
LogP1.61
Rot. Bonds3

About 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile

5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 129482258) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID129482258
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESCC(C)n1cc([C@]2(O)CCCN(c3ccc(C#N)nc3)C2)nn1
InChIInChI=1S/C16H20N6O/c1-12(2)22-10-15(19-20-22)16(23)6-3-7-21(11-16)14-5-4-13(8-17)18-9-14/h4-5,9-10,12,23H,3,6-7,11H2,1-2H3/t16-/m0/s1
InChIKeyDSNLFFYJOYBOKN-INIZCTEOSA-N
XLogP1.61
TPSA90.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile (CID 129482258) is 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile is CC(C)n1cc([C@]2(O)CCCN(c3ccc(C#N)nc3)C2)nn1.
What is the InChIKey of 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is DSNLFFYJOYBOKN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N6O/c1-12(2)22-10-15(19-20-22)16(23)6-3-7-21(11-16)14-5-4-13(8-17)18-9-14/h4-5,9-10,12,23H,3,6-7,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile?
5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxy-3-(1-propan-2-yltriazol-4-yl)piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 129482258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).