5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one

C14H15Cl2N5O — CID 84600770

IUPAC5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one
SMILESO=C1CCC(NCc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CN1
InChIInChI=1S/C14H15Cl2N5O/c15-12-3-2-11(5-13(12)16)21-8-10(19-20-21)7-17-9-1-4-14(22)18-6-9/h2-3,5,8-9,17H,1,4,6-7H2,(H,18,22)
InChIKeyCFERUBODZZPEFD-UHFFFAOYSA-N
MW340.21 g/mol
LogP1.94
Rot. Bonds4

About 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one

5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one (PubChem CID 84600770) has the molecular formula C14H15Cl2N5O and a molecular weight of 340.21 g/mol. Its IUPAC name is 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one.

Molecular Properties

Compound Name5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one
PubChem CID84600770
Molecular FormulaC14H15Cl2N5O
Molecular Weight340.21 g/mol
Exact Mass339.07
IUPAC Name5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one
SMILESO=C1CCC(NCc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CN1
InChIInChI=1S/C14H15Cl2N5O/c15-12-3-2-11(5-13(12)16)21-8-10(19-20-21)7-17-9-1-4-14(22)18-6-9/h2-3,5,8-9,17H,1,4,6-7H2,(H,18,22)
InChIKeyCFERUBODZZPEFD-UHFFFAOYSA-N
XLogP1.94
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one?
The IUPAC name of 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one (CID 84600770) is 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one.
What is the SMILES notation for 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one?
The canonical SMILES for 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one is O=C1CCC(NCc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CN1.
What is the InChIKey of 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one?
The InChIKey is CFERUBODZZPEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N5O/c15-12-3-2-11(5-13(12)16)21-8-10(19-20-21)7-17-9-1-4-14(22)18-6-9/h2-3,5,8-9,17H,1,4,6-7H2,(H,18,22).
What are the key properties of 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one?
5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one has a molecular weight of 340.21 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one is sourced from PubChem (CID 84600770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).