2-N-isocyanato-1,3,5-triazine-2,4,6-triamine

C4H5N7O — CID 87126018

IUPAC2-N-isocyanato-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(NN=C=O)n1
InChIInChI=1S/C4H5N7O/c5-2-8-3(6)10-4(9-2)11-7-1-12/h(H5,5,6,8,9,10,11)
InChIKeyUSTBCFXCBKUEOC-UHFFFAOYSA-N
MW167.13 g/mol
LogP-1.30
Rot. Bonds2

About 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine

2-N-isocyanato-1,3,5-triazine-2,4,6-triamine (PubChem CID 87126018) has the molecular formula C4H5N7O and a molecular weight of 167.13 g/mol. Its IUPAC name is 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-isocyanato-1,3,5-triazine-2,4,6-triamine
PubChem CID87126018
Molecular FormulaC4H5N7O
Molecular Weight167.13 g/mol
Exact Mass167.06
IUPAC Name2-N-isocyanato-1,3,5-triazine-2,4,6-triamine
SMILESNc1nc(N)nc(NN=C=O)n1
InChIInChI=1S/C4H5N7O/c5-2-8-3(6)10-4(9-2)11-7-1-12/h(H5,5,6,8,9,10,11)
InChIKeyUSTBCFXCBKUEOC-UHFFFAOYSA-N
XLogP-1.30
TPSA132.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.13
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-N-isocyanato-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine (CID 87126018) is 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine is Nc1nc(N)nc(NN=C=O)n1.
What is the InChIKey of 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine?
The InChIKey is USTBCFXCBKUEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N7O/c5-2-8-3(6)10-4(9-2)11-7-1-12/h(H5,5,6,8,9,10,11).
What are the key properties of 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine?
2-N-isocyanato-1,3,5-triazine-2,4,6-triamine has a molecular weight of 167.13 g/mol, XLogP of -1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-isocyanato-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 87126018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).