hexanoic acid;1,3,5-triazine

C9H15N3O2 — CID 174806819

IUPAChexanoic acid;1,3,5-triazine
SMILESCCCCCC(=O)O.c1ncncn1
InChIInChI=1S/C6H12O2.C3H3N3/c1-2-3-4-5-6(7)8;1-4-2-6-3-5-1/h2-5H2,1H3,(H,7,8);1-3H
InChIKeyOQZWOEBWWUITFF-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.52
Rot. Bonds4

About hexanoic acid;1,3,5-triazine

hexanoic acid;1,3,5-triazine (PubChem CID 174806819) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is hexanoic acid;1,3,5-triazine.

Molecular Properties

Compound Namehexanoic acid;1,3,5-triazine
PubChem CID174806819
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namehexanoic acid;1,3,5-triazine
SMILESCCCCCC(=O)O.c1ncncn1
InChIInChI=1S/C6H12O2.C3H3N3/c1-2-3-4-5-6(7)8;1-4-2-6-3-5-1/h2-5H2,1H3,(H,7,8);1-3H
InChIKeyOQZWOEBWWUITFF-UHFFFAOYSA-N
XLogP1.52
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.52
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 hexanoic acid;1,3,5-triazine?
The IUPAC name of hexanoic acid;1,3,5-triazine (CID 174806819) is hexanoic acid;1,3,5-triazine.
What is the SMILES notation for hexanoic acid;1,3,5-triazine?
The canonical SMILES for hexanoic acid;1,3,5-triazine is CCCCCC(=O)O.c1ncncn1.
What is the InChIKey of hexanoic acid;1,3,5-triazine?
The InChIKey is OQZWOEBWWUITFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C3H3N3/c1-2-3-4-5-6(7)8;1-4-2-6-3-5-1/h2-5H2,1H3,(H,7,8);1-3H.
What are the key properties of hexanoic acid;1,3,5-triazine?
hexanoic acid;1,3,5-triazine has a molecular weight of 197.24 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;1,3,5-triazine is sourced from PubChem (CID 174806819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).