2,4-dihydrotriazine-1,3,5-tricarbohydrazide

C6H13N9O3 — CID 68619363

IUPAC2,4-dihydrotriazine-1,3,5-tricarbohydrazide
SMILESNNC(=O)C1=CN(C(=O)NN)NN(C(=O)NN)C1
InChIInChI=1S/C6H13N9O3/c7-10-4(16)3-1-14(5(17)11-8)13-15(2-3)6(18)12-9/h1,13H,2,7-9H2,(H,10,16)(H,11,17)(H,12,18)
InChIKeyGYILXHNBRBFJSV-UHFFFAOYSA-N
MW259.23 g/mol
LogP-3.94
Rot. Bonds1

About 2,4-dihydrotriazine-1,3,5-tricarbohydrazide

2,4-dihydrotriazine-1,3,5-tricarbohydrazide (PubChem CID 68619363) has the molecular formula C6H13N9O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 2,4-dihydrotriazine-1,3,5-tricarbohydrazide.

Molecular Properties

Compound Name2,4-dihydrotriazine-1,3,5-tricarbohydrazide
PubChem CID68619363
Molecular FormulaC6H13N9O3
Molecular Weight259.23 g/mol
Exact Mass259.11
IUPAC Name2,4-dihydrotriazine-1,3,5-tricarbohydrazide
SMILESNNC(=O)C1=CN(C(=O)NN)NN(C(=O)NN)C1
InChIInChI=1S/C6H13N9O3/c7-10-4(16)3-1-14(5(17)11-8)13-15(2-3)6(18)12-9/h1,13H,2,7-9H2,(H,10,16)(H,11,17)(H,12,18)
InChIKeyGYILXHNBRBFJSV-UHFFFAOYSA-N
XLogP-3.94
TPSA183.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.23
LogP ≤ 5-3.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydrotriazine-1,3,5-tricarbohydrazide?
The IUPAC name of 2,4-dihydrotriazine-1,3,5-tricarbohydrazide (CID 68619363) is 2,4-dihydrotriazine-1,3,5-tricarbohydrazide.
What is the SMILES notation for 2,4-dihydrotriazine-1,3,5-tricarbohydrazide?
The canonical SMILES for 2,4-dihydrotriazine-1,3,5-tricarbohydrazide is NNC(=O)C1=CN(C(=O)NN)NN(C(=O)NN)C1.
What is the InChIKey of 2,4-dihydrotriazine-1,3,5-tricarbohydrazide?
The InChIKey is GYILXHNBRBFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N9O3/c7-10-4(16)3-1-14(5(17)11-8)13-15(2-3)6(18)12-9/h1,13H,2,7-9H2,(H,10,16)(H,11,17)(H,12,18).
What are the key properties of 2,4-dihydrotriazine-1,3,5-tricarbohydrazide?
2,4-dihydrotriazine-1,3,5-tricarbohydrazide has a molecular weight of 259.23 g/mol, XLogP of -3.94, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydrotriazine-1,3,5-tricarbohydrazide is sourced from PubChem (CID 68619363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).