1,3,5-triazine-2,4,6-triamine triisocyanate

C6H6N9O3-3 — CID 131716453

IUPAC1,3,5-triazine-2,4,6-triamine triisocyanate
SMILESNc1nc(N)nc(N)n1.[N-]=C=O.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C3H6N6.3CNO/c4-1-7-2(5)9-3(6)8-1;3*2-1-3/h(H6,4,5,6,7,8,9);;;/q;3*-1
InChIKeyMTBDJSPXHCOQKH-UHFFFAOYSA-N
MW252.17 g/mol
LogP-1.71
Rot. Bonds

About 1,3,5-triazine-2,4,6-triamine triisocyanate

1,3,5-triazine-2,4,6-triamine triisocyanate (PubChem CID 131716453) has the molecular formula C6H6N9O3-3 and a molecular weight of 252.17 g/mol. Its IUPAC name is 1,3,5-triazine-2,4,6-triamine triisocyanate.

Molecular Properties

Compound Name1,3,5-triazine-2,4,6-triamine triisocyanate
PubChem CID131716453
Molecular FormulaC6H6N9O3-3
Molecular Weight252.17 g/mol
Exact Mass252.06
IUPAC Name1,3,5-triazine-2,4,6-triamine triisocyanate
SMILESNc1nc(N)nc(N)n1.[N-]=C=O.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C3H6N6.3CNO/c4-1-7-2(5)9-3(6)8-1;3*2-1-3/h(H6,4,5,6,7,8,9);;;/q;3*-1
InChIKeyMTBDJSPXHCOQKH-UHFFFAOYSA-N
XLogP-1.71
TPSA234.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.17
LogP ≤ 5-1.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazine-2,4,6-triamine triisocyanate?
The IUPAC name of 1,3,5-triazine-2,4,6-triamine triisocyanate (CID 131716453) is 1,3,5-triazine-2,4,6-triamine triisocyanate.
What is the SMILES notation for 1,3,5-triazine-2,4,6-triamine triisocyanate?
The canonical SMILES for 1,3,5-triazine-2,4,6-triamine triisocyanate is Nc1nc(N)nc(N)n1.[N-]=C=O.[N-]=C=O.[N-]=C=O.
What is the InChIKey of 1,3,5-triazine-2,4,6-triamine triisocyanate?
The InChIKey is MTBDJSPXHCOQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6.3CNO/c4-1-7-2(5)9-3(6)8-1;3*2-1-3/h(H6,4,5,6,7,8,9);;;/q;3*-1.
What are the key properties of 1,3,5-triazine-2,4,6-triamine triisocyanate?
1,3,5-triazine-2,4,6-triamine triisocyanate has a molecular weight of 252.17 g/mol, XLogP of -1.71, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazine-2,4,6-triamine triisocyanate is sourced from PubChem (CID 131716453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).