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

C12H20N4O2 — CID 103262966

IUPACmethyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
SMILESCC/C(=C/CNCCCn1ccnn1)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-3-11(12(17)18-2)5-7-13-6-4-9-16-10-8-14-15-16/h5,8,10,13H,3-4,6-7,9H2,1-2H3/b11-5-
InChIKeyWMAYJCWLRFXHHO-WZUFQYTHSA-N
MW252.32 g/mol
LogP0.77
Rot. Bonds8

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

methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate (PubChem CID 103262966) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
PubChem CID103262966
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Namemethyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate
SMILESCC/C(=C/CNCCCn1ccnn1)C(=O)OC
InChIInChI=1S/C12H20N4O2/c1-3-11(12(17)18-2)5-7-13-6-4-9-16-10-8-14-15-16/h5,8,10,13H,3-4,6-7,9H2,1-2H3/b11-5-
InChIKeyWMAYJCWLRFXHHO-WZUFQYTHSA-N
XLogP0.77
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.77
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 (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate (CID 103262966) is methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate is CC/C(=C/CNCCCn1ccnn1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
The InChIKey is WMAYJCWLRFXHHO-WZUFQYTHSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-3-11(12(17)18-2)5-7-13-6-4-9-16-10-8-14-15-16/h5,8,10,13H,3-4,6-7,9H2,1-2H3/b11-5-.
What are the key properties of methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate?
methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate has a molecular weight of 252.32 g/mol, XLogP of 0.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-[3-(triazol-1-yl)propylamino]but-2-enoate is sourced from PubChem (CID 103262966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).