methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate

C13H18N4O3 — CID 166423446

IUPACmethyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCC(n2ccnn2)CC1
InChIInChI=1S/C13H18N4O3/c1-20-13(19)5-4-12(18)16-8-2-3-11(6-9-16)17-10-7-14-15-17/h4-5,7,10-11H,2-3,6,8-9H2,1H3/b5-4+
InChIKeyIARONZXAFDBPPV-SNAWJCMRSA-N
MW278.31 g/mol
LogP0.56
Rot. Bonds3

About methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate

methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate (PubChem CID 166423446) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate
PubChem CID166423446
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCC(n2ccnn2)CC1
InChIInChI=1S/C13H18N4O3/c1-20-13(19)5-4-12(18)16-8-2-3-11(6-9-16)17-10-7-14-15-17/h4-5,7,10-11H,2-3,6,8-9H2,1H3/b5-4+
InChIKeyIARONZXAFDBPPV-SNAWJCMRSA-N
XLogP0.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate (CID 166423446) is methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate is COC(=O)/C=C/C(=O)N1CCCC(n2ccnn2)CC1.
What is the InChIKey of methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate?
The InChIKey is IARONZXAFDBPPV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-20-13(19)5-4-12(18)16-8-2-3-11(6-9-16)17-10-7-14-15-17/h4-5,7,10-11H,2-3,6,8-9H2,1H3/b5-4+.
What are the key properties of methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate?
methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-[4-(triazol-1-yl)azepan-1-yl]but-2-enoate is sourced from PubChem (CID 166423446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).