1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine

C10H10N6O — CID 57167634

IUPAC1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine
SMILESNC1=NC(N)N(N=C=O)C(c2ccccc2)=N1
InChIInChI=1S/C10H10N6O/c11-9-14-8(7-4-2-1-3-5-7)16(13-6-17)10(12)15-9/h1-5,10H,12H2,(H2,11,15)
InChIKeyBYHXSPDINAYCFC-UHFFFAOYSA-N
MW230.23 g/mol
LogP-0.44
Rot. Bonds2

About 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine

1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine (PubChem CID 57167634) has the molecular formula C10H10N6O and a molecular weight of 230.23 g/mol. Its IUPAC name is 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine
PubChem CID57167634
Molecular FormulaC10H10N6O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine
SMILESNC1=NC(N)N(N=C=O)C(c2ccccc2)=N1
InChIInChI=1S/C10H10N6O/c11-9-14-8(7-4-2-1-3-5-7)16(13-6-17)10(12)15-9/h1-5,10H,12H2,(H2,11,15)
InChIKeyBYHXSPDINAYCFC-UHFFFAOYSA-N
XLogP-0.44
TPSA109.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine?
The IUPAC name of 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine (CID 57167634) is 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine is NC1=NC(N)N(N=C=O)C(c2ccccc2)=N1.
What is the InChIKey of 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine?
The InChIKey is BYHXSPDINAYCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O/c11-9-14-8(7-4-2-1-3-5-7)16(13-6-17)10(12)15-9/h1-5,10H,12H2,(H2,11,15).
What are the key properties of 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine?
1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine has a molecular weight of 230.23 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-6-phenyl-2H-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57167634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).