methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate

C11H18N4O2 — CID 103262988

IUPACmethyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNCCCn1ccnn1
InChIInChI=1S/C11H18N4O2/c1-10(11(16)17-2)4-6-12-5-3-8-15-9-7-13-14-15/h4,7,9,12H,3,5-6,8H2,1-2H3/b10-4+
InChIKeyQDUNAVCWGZTILU-ONNFQVAWSA-N
MW238.29 g/mol
LogP0.38
Rot. Bonds7

About methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate

methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate (PubChem CID 103262988) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
PubChem CID103262988
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Namemethyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNCCCn1ccnn1
InChIInChI=1S/C11H18N4O2/c1-10(11(16)17-2)4-6-12-5-3-8-15-9-7-13-14-15/h4,7,9,12H,3,5-6,8H2,1-2H3/b10-4+
InChIKeyQDUNAVCWGZTILU-ONNFQVAWSA-N
XLogP0.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate (CID 103262988) is methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate is COC(=O)/C(C)=C/CNCCCn1ccnn1.
What is the InChIKey of methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
The InChIKey is QDUNAVCWGZTILU-ONNFQVAWSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-10(11(16)17-2)4-6-12-5-3-8-15-9-7-13-14-15/h4,7,9,12H,3,5-6,8H2,1-2H3/b10-4+.
What are the key properties of methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate is sourced from PubChem (CID 103262988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).