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

C16H30N4O — CID 50979369

IUPAC3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(CCC(C)(C)C)CC2)n[nH]c1=O
InChIInChI=1S/C16H30N4O/c1-5-20-14(17-18-15(20)21)12-13-6-9-19(10-7-13)11-8-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)
InChIKeyKPDIASALQNHSSE-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.28
Rot. Bonds5

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

3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 50979369) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID50979369
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC Name3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCn1c(CC2CCN(CCC(C)(C)C)CC2)n[nH]c1=O
InChIInChI=1S/C16H30N4O/c1-5-20-14(17-18-15(20)21)12-13-6-9-19(10-7-13)11-8-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21)
InChIKeyKPDIASALQNHSSE-UHFFFAOYSA-N
XLogP2.28
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 50979369) is 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is CCn1c(CC2CCN(CCC(C)(C)C)CC2)n[nH]c1=O.
What is the InChIKey of 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is KPDIASALQNHSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-5-20-14(17-18-15(20)21)12-13-6-9-19(10-7-13)11-8-16(2,3)4/h13H,5-12H2,1-4H3,(H,18,21).
What are the key properties of 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 294.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,3-dimethylbutyl)piperidin-4-yl]methyl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50979369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).