pentanedial;1,3,5-triazine-2,4,6-triamine

C8H14N6O2 — CID 87553436

IUPACpentanedial;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=CCCCC=O
InChIInChI=1S/C5H8O2.C3H6N6/c6-4-2-1-3-5-7;4-1-7-2(5)9-3(6)8-1/h4-5H,1-3H2;(H6,4,5,6,7,8,9)
InChIKeyGWTPKYOTMDXFPN-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.83
Rot. Bonds4

About pentanedial;1,3,5-triazine-2,4,6-triamine

pentanedial;1,3,5-triazine-2,4,6-triamine (PubChem CID 87553436) has the molecular formula C8H14N6O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is pentanedial;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namepentanedial;1,3,5-triazine-2,4,6-triamine
PubChem CID87553436
Molecular FormulaC8H14N6O2
Molecular Weight226.24 g/mol
Exact Mass226.12
IUPAC Namepentanedial;1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(N)n1.O=CCCCC=O
InChIInChI=1S/C5H8O2.C3H6N6/c6-4-2-1-3-5-7;4-1-7-2(5)9-3(6)8-1/h4-5H,1-3H2;(H6,4,5,6,7,8,9)
InChIKeyGWTPKYOTMDXFPN-UHFFFAOYSA-N
XLogP-0.83
TPSA150.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Melamine glyoxal
CID 19836238
Butanal;1,3,5-triazine-2,4,6-triamine
CID 158433749
Butanal;1,3,5-triazine-2,4,6-triamine
CID 159216238
Formaldehyde;oxaldehyde;1,3,5-triazine-2,4,6-triamine
CID 160077978
Propanal;1,3,5-triazine-2,4,6-triamine
CID 160300368
Pentanal;1,3,5-triazine-2,4,6-triamine
CID 160626555
Acetaldehyde;bis(pentanal);1,3,5-triazine-2,4,6-triamine
CID 160765128
Guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine
CID 162108301
Oxaldehyde;pentanedial;1,3,5-triazine-2,4,6-triamine
CID 172729988

Frequently Asked Questions

What is the IUPAC name of pentanedial;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of pentanedial;1,3,5-triazine-2,4,6-triamine (CID 87553436) is pentanedial;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for pentanedial;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for pentanedial;1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(N)n1.O=CCCCC=O.
What is the InChIKey of pentanedial;1,3,5-triazine-2,4,6-triamine?
The InChIKey is GWTPKYOTMDXFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H6N6/c6-4-2-1-3-5-7;4-1-7-2(5)9-3(6)8-1/h4-5H,1-3H2;(H6,4,5,6,7,8,9).
What are the key properties of pentanedial;1,3,5-triazine-2,4,6-triamine?
pentanedial;1,3,5-triazine-2,4,6-triamine has a molecular weight of 226.24 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentanedial;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 87553436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).