1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine

C12H15BrN4O — CID 106597369

IUPAC1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Oc1ncn(C)n1
InChIInChI=1S/C12H15BrN4O/c1-8(14-2)10-6-9(13)4-5-11(10)18-12-15-7-17(3)16-12/h4-8,14H,1-3H3
InChIKeyZSLARAVLDAXSKV-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.65
Rot. Bonds4

About 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine

1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine (PubChem CID 106597369) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine
PubChem CID106597369
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine
SMILESCNC(C)c1cc(Br)ccc1Oc1ncn(C)n1
InChIInChI=1S/C12H15BrN4O/c1-8(14-2)10-6-9(13)4-5-11(10)18-12-15-7-17(3)16-12/h4-8,14H,1-3H3
InChIKeyZSLARAVLDAXSKV-UHFFFAOYSA-N
XLogP2.65
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine?
The IUPAC name of 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine (CID 106597369) is 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine is CNC(C)c1cc(Br)ccc1Oc1ncn(C)n1.
What is the InChIKey of 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine?
The InChIKey is ZSLARAVLDAXSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-8(14-2)10-6-9(13)4-5-11(10)18-12-15-7-17(3)16-12/h4-8,14H,1-3H3.
What are the key properties of 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine?
1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine has a molecular weight of 311.18 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(1-methyl-1,2,4-triazol-3-yl)oxy]phenyl]-N-methylethanamine is sourced from PubChem (CID 106597369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).