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

C12H11N3O2 — CID 6151258

IUPACmethyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H11N3O2/c1-17-12(16)7-4-10-2-5-11(6-3-10)15-9-13-8-14-15/h2-9H,1H3/b7-4+
InChIKeyDBMMXTVBUNQBRV-QPJJXVBHSA-N
MW229.24 g/mol
LogP1.45
Rot. Bonds3

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

methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate (PubChem CID 6151258) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate
PubChem CID6151258
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Namemethyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-n2cncn2)cc1
InChIInChI=1S/C12H11N3O2/c1-17-12(16)7-4-10-2-5-11(6-3-10)15-9-13-8-14-15/h2-9H,1H3/b7-4+
InChIKeyDBMMXTVBUNQBRV-QPJJXVBHSA-N
XLogP1.45
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate (CID 6151258) is methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-n2cncn2)cc1.
What is the InChIKey of methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is DBMMXTVBUNQBRV-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-17-12(16)7-4-10-2-5-11(6-3-10)15-9-13-8-14-15/h2-9H,1H3/b7-4+.
What are the key properties of methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 229.24 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 6151258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).