3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine

C11H9BrClN3O2 — CID 139537054

IUPAC3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine
SMILESCOCOc1cc(Br)ccc1-c1ncc(Cl)nn1
InChIInChI=1S/C11H9BrClN3O2/c1-17-6-18-9-4-7(12)2-3-8(9)11-14-5-10(13)15-16-11/h2-5H,6H2,1H3
InChIKeyKFGGTIWAIHDVAH-UHFFFAOYSA-N
MW330.57 g/mol
LogP2.94
Rot. Bonds4

About 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine

3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine (PubChem CID 139537054) has the molecular formula C11H9BrClN3O2 and a molecular weight of 330.57 g/mol. Its IUPAC name is 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine.

Molecular Properties

Compound Name3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine
PubChem CID139537054
Molecular FormulaC11H9BrClN3O2
Molecular Weight330.57 g/mol
Exact Mass328.96
IUPAC Name3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine
SMILESCOCOc1cc(Br)ccc1-c1ncc(Cl)nn1
InChIInChI=1S/C11H9BrClN3O2/c1-17-6-18-9-4-7(12)2-3-8(9)11-14-5-10(13)15-16-11/h2-5H,6H2,1H3
InChIKeyKFGGTIWAIHDVAH-UHFFFAOYSA-N
XLogP2.94
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(methoxymethoxy)aniline
CID 167459517
2-bromo-5-[4-chloro-2-(methoxymethoxy)phenyl]-1,3,4-thiadiazole
CID 167369137
[5-bromo-2-(methoxymethoxy)phenyl]methanol
CID 54142346
trans-(3S,4S)-3-[[3-[4-chloro-2-(methoxymethoxy)phenyl]-1,2,4-triazin-6-yl]oxy]-4-fluoro-N,N-dimethylcycloheptan-1-amine
CID 167306417
1-[4-bromo-2-(methoxymethoxy)phenyl]-1,2,4-triazole
CID 135184043
4-bromo-1-(methoxymethoxy)-2-propylbenzene
CID 68947055
5-bromo-1-[4-fluoro-3-(methoxymethoxy)phenyl]indazole
CID 163233959
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
(1S)-1-[5-bromo-2-(methoxymethoxy)phenyl]ethanol
CID 79005339
1-(4-bromophenyl)-4,7-difluoro-6-(methoxymethoxy)indazole
CID 163233642
2-bromo-6-(methoxymethoxy)naphthalene
CID 14499197
3-chloro-6-[4-chloro-2-(methoxymethoxy)phenyl]-1,2-dihydropyridazine
CID 155055633

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine?
The IUPAC name of 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine (CID 139537054) is 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine.
What is the SMILES notation for 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine?
The canonical SMILES for 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine is COCOc1cc(Br)ccc1-c1ncc(Cl)nn1.
What is the InChIKey of 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine?
The InChIKey is KFGGTIWAIHDVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2/c1-17-6-18-9-4-7(12)2-3-8(9)11-14-5-10(13)15-16-11/h2-5H,6H2,1H3.
What are the key properties of 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine?
3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine has a molecular weight of 330.57 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(methoxymethoxy)phenyl]-6-chloro-1,2,4-triazine is sourced from PubChem (CID 139537054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).