acetic acid;heptane;1,3,5-triazine

C12H23N3O2 — CID 174492903

IUPACacetic acid;heptane;1,3,5-triazine
SMILESCC(=O)O.CCCCCCC.c1ncncn1
InChIInChI=1S/C7H16.C3H3N3.C2H4O2/c1-3-5-7-6-4-2;1-4-2-6-3-5-1;1-2(3)4/h3-7H2,1-2H3;1-3H;1H3,(H,3,4)
InChIKeyDJCCEIXGVVSWEQ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.94
Rot. Bonds4

About acetic acid;heptane;1,3,5-triazine

acetic acid;heptane;1,3,5-triazine (PubChem CID 174492903) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is acetic acid;heptane;1,3,5-triazine.

Molecular Properties

Compound Nameacetic acid;heptane;1,3,5-triazine
PubChem CID174492903
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nameacetic acid;heptane;1,3,5-triazine
SMILESCC(=O)O.CCCCCCC.c1ncncn1
InChIInChI=1S/C7H16.C3H3N3.C2H4O2/c1-3-5-7-6-4-2;1-4-2-6-3-5-1;1-2(3)4/h3-7H2,1-2H3;1-3H;1H3,(H,3,4)
InChIKeyDJCCEIXGVVSWEQ-UHFFFAOYSA-N
XLogP2.94
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;heptane;1,3,5-triazine?
The IUPAC name of acetic acid;heptane;1,3,5-triazine (CID 174492903) is acetic acid;heptane;1,3,5-triazine.
What is the SMILES notation for acetic acid;heptane;1,3,5-triazine?
The canonical SMILES for acetic acid;heptane;1,3,5-triazine is CC(=O)O.CCCCCCC.c1ncncn1.
What is the InChIKey of acetic acid;heptane;1,3,5-triazine?
The InChIKey is DJCCEIXGVVSWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C3H3N3.C2H4O2/c1-3-5-7-6-4-2;1-4-2-6-3-5-1;1-2(3)4/h3-7H2,1-2H3;1-3H;1H3,(H,3,4).
What are the key properties of acetic acid;heptane;1,3,5-triazine?
acetic acid;heptane;1,3,5-triazine has a molecular weight of 241.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;heptane;1,3,5-triazine is sourced from PubChem (CID 174492903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).