1,3,5-triazin-2-yl hexanoate

C9H13N3O2 — CID 174730929

IUPAC1,3,5-triazin-2-yl hexanoate
SMILESCCCCCC(=O)Oc1ncncn1
InChIInChI=1S/C9H13N3O2/c1-2-3-4-5-8(13)14-9-11-6-10-7-12-9/h6-7H,2-5H2,1H3
InChIKeyHSUNIRWTODKCKI-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.36
Rot. Bonds5

About 1,3,5-triazin-2-yl hexanoate

1,3,5-triazin-2-yl hexanoate (PubChem CID 174730929) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1,3,5-triazin-2-yl hexanoate.

Molecular Properties

Compound Name1,3,5-triazin-2-yl hexanoate
PubChem CID174730929
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1,3,5-triazin-2-yl hexanoate
SMILESCCCCCC(=O)Oc1ncncn1
InChIInChI=1S/C9H13N3O2/c1-2-3-4-5-8(13)14-9-11-6-10-7-12-9/h6-7H,2-5H2,1H3
InChIKeyHSUNIRWTODKCKI-UHFFFAOYSA-N
XLogP1.36
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazin-2-yl 2-methylbutanoate
CID 162483596
Oxozinc;1,3,5-triazin-2-yl octadecanoate
CID 174275215
Bis(1,3,5-triazin-2-yl) hexanedioate
CID 174656301
Sodium;hydride;1,3,5-triazin-2-yl hexanoate
CID 174730928
Hexanoic acid;1,3,5-triazine
CID 174806819
1,3,5-Triazin-2-yl butanoate
CID 175119262
1,3,5-Triazin-2-yl 6-aminohexanoate
CID 175231493
1,3,5-Triazin-2-yl octadecanoate
CID 174275216

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-yl hexanoate?
The IUPAC name of 1,3,5-triazin-2-yl hexanoate (CID 174730929) is 1,3,5-triazin-2-yl hexanoate.
What is the SMILES notation for 1,3,5-triazin-2-yl hexanoate?
The canonical SMILES for 1,3,5-triazin-2-yl hexanoate is CCCCCC(=O)Oc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-yl hexanoate?
The InChIKey is HSUNIRWTODKCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-3-4-5-8(13)14-9-11-6-10-7-12-9/h6-7H,2-5H2,1H3.
What are the key properties of 1,3,5-triazin-2-yl hexanoate?
1,3,5-triazin-2-yl hexanoate has a molecular weight of 195.22 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-yl hexanoate is sourced from PubChem (CID 174730929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).