4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

C16H29N5O — CID 50968182

IUPAC4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CC2CCCCN2C)c1=O
InChIInChI=1S/C16H29N5O/c1-3-20-15(13-7-9-17-10-8-13)18-21(16(20)22)12-14-6-4-5-11-19(14)2/h13-14,17H,3-12H2,1-2H3
InChIKeyURTMHOBZUPUMHU-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.02
Rot. Bonds4

About 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one

4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (PubChem CID 50968182) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
PubChem CID50968182
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one
SMILESCCn1c(C2CCNCC2)nn(CC2CCCCN2C)c1=O
InChIInChI=1S/C16H29N5O/c1-3-20-15(13-7-9-17-10-8-13)18-21(16(20)22)12-14-6-4-5-11-19(14)2/h13-14,17H,3-12H2,1-2H3
InChIKeyURTMHOBZUPUMHU-UHFFFAOYSA-N
XLogP1.02
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one (CID 50968182) is 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is CCn1c(C2CCNCC2)nn(CC2CCCCN2C)c1=O.
What is the InChIKey of 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
The InChIKey is URTMHOBZUPUMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O/c1-3-20-15(13-7-9-17-10-8-13)18-21(16(20)22)12-14-6-4-5-11-19(14)2/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one?
4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one has a molecular weight of 307.44 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(1-methylpiperidin-2-yl)methyl]-5-piperidin-4-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 50968182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).