2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine

C18H11N5O2 — CID 165345791

IUPAC2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
SMILESCc1nc(-c2ccc(N=C=O)cc2)nc(-c2ccc(N=C=O)cc2)n1
InChIInChI=1S/C18H11N5O2/c1-12-21-17(13-2-6-15(7-3-13)19-10-24)23-18(22-12)14-4-8-16(9-5-14)20-11-25/h2-9H,1H3
InChIKeyVKIGBASGIZSHCO-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.45
Rot. Bonds4

About 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine

2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine (PubChem CID 165345791) has the molecular formula C18H11N5O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
PubChem CID165345791
Molecular FormulaC18H11N5O2
Molecular Weight329.32 g/mol
Exact Mass329.09
IUPAC Name2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine
SMILESCc1nc(-c2ccc(N=C=O)cc2)nc(-c2ccc(N=C=O)cc2)n1
InChIInChI=1S/C18H11N5O2/c1-12-21-17(13-2-6-15(7-3-13)19-10-24)23-18(22-12)14-4-8-16(9-5-14)20-11-25/h2-9H,1H3
InChIKeyVKIGBASGIZSHCO-UHFFFAOYSA-N
XLogP3.45
TPSA97.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine?
The IUPAC name of 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine (CID 165345791) is 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine is Cc1nc(-c2ccc(N=C=O)cc2)nc(-c2ccc(N=C=O)cc2)n1.
What is the InChIKey of 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine?
The InChIKey is VKIGBASGIZSHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O2/c1-12-21-17(13-2-6-15(7-3-13)19-10-24)23-18(22-12)14-4-8-16(9-5-14)20-11-25/h2-9H,1H3.
What are the key properties of 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine?
2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine has a molecular weight of 329.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-isocyanatophenyl)-6-methyl-1,3,5-triazine is sourced from PubChem (CID 165345791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).