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

C18H30N6O — CID 56721860

IUPAC5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCCCc1ncc(CN2CCC(c3nn(C)c(=O)n3CC)CC2)[nH]1
InChIInChI=1S/C18H30N6O/c1-4-6-7-16-19-12-15(20-16)13-23-10-8-14(9-11-23)17-21-22(3)18(25)24(17)5-2/h12,14H,4-11,13H2,1-3H3,(H,19,20)
InChIKeyYGJPFKWGRALVJH-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.05
Rot. Bonds7

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

5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (PubChem CID 56721860) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
PubChem CID56721860
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
SMILESCCCCc1ncc(CN2CCC(c3nn(C)c(=O)n3CC)CC2)[nH]1
InChIInChI=1S/C18H30N6O/c1-4-6-7-16-19-12-15(20-16)13-23-10-8-14(9-11-23)17-21-22(3)18(25)24(17)5-2/h12,14H,4-11,13H2,1-3H3,(H,19,20)
InChIKeyYGJPFKWGRALVJH-UHFFFAOYSA-N
XLogP2.05
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one (CID 56721860) is 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is CCCCc1ncc(CN2CCC(c3nn(C)c(=O)n3CC)CC2)[nH]1.
What is the InChIKey of 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
The InChIKey is YGJPFKWGRALVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-4-6-7-16-19-12-15(20-16)13-23-10-8-14(9-11-23)17-21-22(3)18(25)24(17)5-2/h12,14H,4-11,13H2,1-3H3,(H,19,20).
What are the key properties of 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one?
5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one has a molecular weight of 346.48 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-butyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 56721860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).