2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine

C22H26N6 — CID 140595738

IUPAC2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
SMILES[C-]#[N+]c1cc(-c2ccn(C)n2)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)c1
InChIInChI=1S/C22H26N6/c1-21(2,3)19-24-18(25-20(26-19)22(4,5)6)15-11-14(12-16(13-15)23-7)17-9-10-28(8)27-17/h9-13H,1-6,8H3
InChIKeyMSVLFSLQZRNFSZ-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.08
Rot. Bonds2

About 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine

2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine (PubChem CID 140595738) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
PubChem CID140595738
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine
SMILES[C-]#[N+]c1cc(-c2ccn(C)n2)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)c1
InChIInChI=1S/C22H26N6/c1-21(2,3)19-24-18(25-20(26-19)22(4,5)6)15-11-14(12-16(13-15)23-7)17-9-10-28(8)27-17/h9-13H,1-6,8H3
InChIKeyMSVLFSLQZRNFSZ-UHFFFAOYSA-N
XLogP5.08
TPSA60.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
The IUPAC name of 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine (CID 140595738) is 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine is [C-]#[N+]c1cc(-c2ccn(C)n2)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
The InChIKey is MSVLFSLQZRNFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-21(2,3)19-24-18(25-20(26-19)22(4,5)6)15-11-14(12-16(13-15)23-7)17-9-10-28(8)27-17/h9-13H,1-6,8H3.
What are the key properties of 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine?
2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine has a molecular weight of 374.49 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[3-isocyano-5-(1-methylpyrazol-3-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 140595738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).