iodomethane;3,5,6-triphenyl-1,2,4-triazine

C22H18IN3 — CID 45049710

IUPACiodomethane;3,5,6-triphenyl-1,2,4-triazine
SMILESCI.c1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H15N3.CH3I/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-24-21(22-19)18-14-8-3-9-15-18;1-2/h1-15H;1H3
InChIKeyDCBNLJRTXUIIBI-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.92
Rot. Bonds3

About iodomethane;3,5,6-triphenyl-1,2,4-triazine

iodomethane;3,5,6-triphenyl-1,2,4-triazine (PubChem CID 45049710) has the molecular formula C22H18IN3 and a molecular weight of 451.31 g/mol. Its IUPAC name is iodomethane;3,5,6-triphenyl-1,2,4-triazine.

Molecular Properties

Compound Nameiodomethane;3,5,6-triphenyl-1,2,4-triazine
PubChem CID45049710
Molecular FormulaC22H18IN3
Molecular Weight451.31 g/mol
Exact Mass451.05
IUPAC Nameiodomethane;3,5,6-triphenyl-1,2,4-triazine
SMILESCI.c1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H15N3.CH3I/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-24-21(22-19)18-14-8-3-9-15-18;1-2/h1-15H;1H3
InChIKeyDCBNLJRTXUIIBI-UHFFFAOYSA-N
XLogP5.92
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iodomethane;3,5,6-triphenyl-1,2,4-triazine?
The IUPAC name of iodomethane;3,5,6-triphenyl-1,2,4-triazine (CID 45049710) is iodomethane;3,5,6-triphenyl-1,2,4-triazine.
What is the SMILES notation for iodomethane;3,5,6-triphenyl-1,2,4-triazine?
The canonical SMILES for iodomethane;3,5,6-triphenyl-1,2,4-triazine is CI.c1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1.
What is the InChIKey of iodomethane;3,5,6-triphenyl-1,2,4-triazine?
The InChIKey is DCBNLJRTXUIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3.CH3I/c1-4-10-16(11-5-1)19-20(17-12-6-2-7-13-17)23-24-21(22-19)18-14-8-3-9-15-18;1-2/h1-15H;1H3.
What are the key properties of iodomethane;3,5,6-triphenyl-1,2,4-triazine?
iodomethane;3,5,6-triphenyl-1,2,4-triazine has a molecular weight of 451.31 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethane;3,5,6-triphenyl-1,2,4-triazine is sourced from PubChem (CID 45049710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).