methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate

C9H14N4O2 — CID 103251287

IUPACmethyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCc1nncn1C
InChIInChI=1S/C9H14N4O2/c1-13-7-11-12-8(13)3-5-10-6-4-9(14)15-2/h4,6-7,10H,3,5H2,1-2H3/b6-4+
InChIKeyYJGLJHDQRSNKSB-GQCTYLIASA-N
MW210.24 g/mol
LogP-0.37
Rot. Bonds5

About methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate

methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate (PubChem CID 103251287) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate
PubChem CID103251287
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Namemethyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate
SMILESCOC(=O)/C=C/NCCc1nncn1C
InChIInChI=1S/C9H14N4O2/c1-13-7-11-12-8(13)3-5-10-6-4-9(14)15-2/h4,6-7,10H,3,5H2,1-2H3/b6-4+
InChIKeyYJGLJHDQRSNKSB-GQCTYLIASA-N
XLogP-0.37
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 5-0.37
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)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate (CID 103251287) is methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate is COC(=O)/C=C/NCCc1nncn1C.
What is the InChIKey of methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate?
The InChIKey is YJGLJHDQRSNKSB-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14N4O2/c1-13-7-11-12-8(13)3-5-10-6-4-9(14)15-2/h4,6-7,10H,3,5H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate?
methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate has a molecular weight of 210.24 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]prop-2-enoate is sourced from PubChem (CID 103251287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).