5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine

C13H14IN3O — CID 105362314

IUPAC5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine
SMILESCCc1nnc(Oc2cccc(I)c2)nc1CC
InChIInChI=1S/C13H14IN3O/c1-3-11-12(4-2)16-17-13(15-11)18-10-7-5-6-9(14)8-10/h5-8H,3-4H2,1-2H3
InChIKeyOAFMVRSPRAWMPT-UHFFFAOYSA-N
MW355.18 g/mol
LogP3.39
Rot. Bonds4

About 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine

5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine (PubChem CID 105362314) has the molecular formula C13H14IN3O and a molecular weight of 355.18 g/mol. Its IUPAC name is 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine.

Molecular Properties

Compound Name5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine
PubChem CID105362314
Molecular FormulaC13H14IN3O
Molecular Weight355.18 g/mol
Exact Mass355.02
IUPAC Name5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine
SMILESCCc1nnc(Oc2cccc(I)c2)nc1CC
InChIInChI=1S/C13H14IN3O/c1-3-11-12(4-2)16-17-13(15-11)18-10-7-5-6-9(14)8-10/h5-8H,3-4H2,1-2H3
InChIKeyOAFMVRSPRAWMPT-UHFFFAOYSA-N
XLogP3.39
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-3-(3-iodophenoxy)pyridazine-4-carboxylic acid
CID 80515807
4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-2-fluoroaniline
CID 105362901
2-chloro-4-ethoxy-6-(3-iodophenoxy)-1,3,5-triazine
CID 62859033
2-(3-iodophenoxy)-6-methylpyridine
CID 61400141
2-N,2-N-diethyl-6-(3-iodophenoxy)-1,3,5-triazine-2,4-diamine
CID 80881035
2-[4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]phenyl]ethanol
CID 106544706
3-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-2-methylaniline
CID 105362894
1-iodo-3-[3-[4-(3-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494556
2-chloro-4-(3-iodophenoxy)-6-propan-2-yloxy-1,3,5-triazine
CID 62868287
6-(3-iodophenoxy)-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 80881203
3-chloro-4-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]aniline
CID 105362891
N-ethyl-6-(3-iodophenoxy)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80989119

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine?
The IUPAC name of 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine (CID 105362314) is 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine.
What is the SMILES notation for 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine?
The canonical SMILES for 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine is CCc1nnc(Oc2cccc(I)c2)nc1CC.
What is the InChIKey of 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine?
The InChIKey is OAFMVRSPRAWMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O/c1-3-11-12(4-2)16-17-13(15-11)18-10-7-5-6-9(14)8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine?
5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine has a molecular weight of 355.18 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-(3-iodophenoxy)-1,2,4-triazine is sourced from PubChem (CID 105362314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).