1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine

C11H13BrN4 — CID 66207331

IUPAC1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(-c2ccc(C)c(Br)c2)nn1
InChIInChI=1S/C11H13BrN4/c1-8-3-4-10(5-11(8)12)16-7-9(6-13-2)14-15-16/h3-5,7,13H,6H2,1-2H3
InChIKeySWCPIJKTVDFKQD-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.06
Rot. Bonds3

About 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine

1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine (PubChem CID 66207331) has the molecular formula C11H13BrN4 and a molecular weight of 281.16 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
PubChem CID66207331
Molecular FormulaC11H13BrN4
Molecular Weight281.16 g/mol
Exact Mass280.03
IUPAC Name1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(-c2ccc(C)c(Br)c2)nn1
InChIInChI=1S/C11H13BrN4/c1-8-3-4-10(5-11(8)12)16-7-9(6-13-2)14-15-16/h3-5,7,13H,6H2,1-2H3
InChIKeySWCPIJKTVDFKQD-UHFFFAOYSA-N
XLogP2.06
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine (CID 66207331) is 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine is CNCc1cn(-c2ccc(C)c(Br)c2)nn1.
What is the InChIKey of 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine?
The InChIKey is SWCPIJKTVDFKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4/c1-8-3-4-10(5-11(8)12)16-7-9(6-13-2)14-15-16/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine?
1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine has a molecular weight of 281.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66207331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).