buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine

C7H11N7O — CID 88795112

IUPACbuta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine
SMILESC=C=CC(N)=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C4H5NO.C3H6N6/c1-2-3-4(5)6;4-1-7-2(5)9-3(6)8-1/h3H,1H2,(H2,5,6);(H6,4,5,6,7,8,9)
InChIKeyHYPDEBDARUMRHM-UHFFFAOYSA-N
MW209.21 g/mol
LogP-1.57
Rot. Bonds1

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

buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine (PubChem CID 88795112) has the molecular formula C7H11N7O and a molecular weight of 209.21 g/mol. Its IUPAC name is buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namebuta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine
PubChem CID88795112
Molecular FormulaC7H11N7O
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Namebuta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine
SMILESC=C=CC(N)=O.Nc1nc(N)nc(N)n1
InChIInChI=1S/C4H5NO.C3H6N6/c1-2-3-4(5)6;4-1-7-2(5)9-3(6)8-1/h3H,1H2,(H2,5,6);(H6,4,5,6,7,8,9)
InChIKeyHYPDEBDARUMRHM-UHFFFAOYSA-N
XLogP-1.57
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine (CID 88795112) is buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine is C=C=CC(N)=O.Nc1nc(N)nc(N)n1.
What is the InChIKey of buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine?
The InChIKey is HYPDEBDARUMRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO.C3H6N6/c1-2-3-4(5)6;4-1-7-2(5)9-3(6)8-1/h3H,1H2,(H2,5,6);(H6,4,5,6,7,8,9).
What are the key properties of buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine?
buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine has a molecular weight of 209.21 g/mol, XLogP of -1.57, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for buta-2,3-dienamide;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 88795112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).