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

C17H27ClN6O — CID 56756817

IUPAC3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCCc1nc(Cl)c(CN2CCCC(c3n[nH]c(=O)n3CC)C2)[nH]1
InChIInChI=1S/C17H27ClN6O/c1-3-5-8-14-19-13(15(18)20-14)11-23-9-6-7-12(10-23)16-21-22-17(25)24(16)4-2/h12H,3-11H2,1-2H3,(H,19,20)(H,22,25)
InChIKeyIJSWPQJKNGKWCW-UHFFFAOYSA-N
MW366.90 g/mol
LogP2.69
Rot. Bonds7

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

3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (PubChem CID 56756817) has the molecular formula C17H27ClN6O and a molecular weight of 366.90 g/mol. Its IUPAC name is 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
PubChem CID56756817
Molecular FormulaC17H27ClN6O
Molecular Weight366.90 g/mol
Exact Mass366.19
IUPAC Name3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
SMILESCCCCc1nc(Cl)c(CN2CCCC(c3n[nH]c(=O)n3CC)C2)[nH]1
InChIInChI=1S/C17H27ClN6O/c1-3-5-8-14-19-13(15(18)20-14)11-23-9-6-7-12(10-23)16-21-22-17(25)24(16)4-2/h12H,3-11H2,1-2H3,(H,19,20)(H,22,25)
InChIKeyIJSWPQJKNGKWCW-UHFFFAOYSA-N
XLogP2.69
TPSA82.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one (CID 56756817) is 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is CCCCc1nc(Cl)c(CN2CCCC(c3n[nH]c(=O)n3CC)C2)[nH]1.
What is the InChIKey of 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
The InChIKey is IJSWPQJKNGKWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN6O/c1-3-5-8-14-19-13(15(18)20-14)11-23-9-6-7-12(10-23)16-21-22-17(25)24(16)4-2/h12H,3-11H2,1-2H3,(H,19,20)(H,22,25).
What are the key properties of 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one?
3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one has a molecular weight of 366.90 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 56756817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).