2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one

C15H27N5O2 — CID 74244622

IUPAC2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(Cc2n[nH]c(C)n2)CC(O)C1
InChIInChI=1S/C15H27N5O2/c1-4-12(5-2)15(22)20-7-6-19(8-13(21)9-20)10-14-16-11(3)17-18-14/h12-13,21H,4-10H2,1-3H3,(H,16,17,18)
InChIKeyHUYJFGMHXXEYBS-UHFFFAOYSA-N
MW309.41 g/mol
LogP0.55
Rot. Bonds5

About 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one

2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 74244622) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID74244622
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Name2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCN(Cc2n[nH]c(C)n2)CC(O)C1
InChIInChI=1S/C15H27N5O2/c1-4-12(5-2)15(22)20-7-6-19(8-13(21)9-20)10-14-16-11(3)17-18-14/h12-13,21H,4-10H2,1-3H3,(H,16,17,18)
InChIKeyHUYJFGMHXXEYBS-UHFFFAOYSA-N
XLogP0.55
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one (CID 74244622) is 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one is CCC(CC)C(=O)N1CCN(Cc2n[nH]c(C)n2)CC(O)C1.
What is the InChIKey of 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is HUYJFGMHXXEYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-4-12(5-2)15(22)20-7-6-19(8-13(21)9-20)10-14-16-11(3)17-18-14/h12-13,21H,4-10H2,1-3H3,(H,16,17,18).
What are the key properties of 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one?
2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 309.41 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[6-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 74244622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).