1,3,5-triazin-2-yl 2-cyanoprop-2-enoate

C7H4N4O2 — CID 67879620

IUPAC1,3,5-triazin-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)Oc1ncncn1
InChIInChI=1S/C7H4N4O2/c1-5(2-8)6(12)13-7-10-3-9-4-11-7/h3-4H,1H2
InChIKeyFIJYJFOVOFHRHH-UHFFFAOYSA-N
MW176.13 g/mol
LogP-0.14
Rot. Bonds2

About 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate

1,3,5-triazin-2-yl 2-cyanoprop-2-enoate (PubChem CID 67879620) has the molecular formula C7H4N4O2 and a molecular weight of 176.13 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl 2-cyanoprop-2-enoate
PubChem CID67879620
Molecular FormulaC7H4N4O2
Molecular Weight176.13 g/mol
Exact Mass176.03
IUPAC Name1,3,5-triazin-2-yl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)Oc1ncncn1
InChIInChI=1S/C7H4N4O2/c1-5(2-8)6(12)13-7-10-3-9-4-11-7/h3-4H,1H2
InChIKeyFIJYJFOVOFHRHH-UHFFFAOYSA-N
XLogP-0.14
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate?
The IUPAC name of 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate (CID 67879620) is 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate.
What is the SMILES notation for 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate?
The canonical SMILES for 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate?
The InChIKey is FIJYJFOVOFHRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O2/c1-5(2-8)6(12)13-7-10-3-9-4-11-7/h3-4H,1H2.
What are the key properties of 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate?
1,3,5-triazin-2-yl 2-cyanoprop-2-enoate has a molecular weight of 176.13 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl 2-cyanoprop-2-enoate is sourced from PubChem (CID 67879620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).