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

C11H10BrF3N4 — CID 66205908

IUPAC1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C11H10BrF3N4/c1-16-5-7-6-19(18-17-7)8-2-3-10(12)9(4-8)11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyMUKBUTZQNHFFSD-UHFFFAOYSA-N
MW335.13 g/mol
LogP2.77
Rot. Bonds3

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

1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine (PubChem CID 66205908) has the molecular formula C11H10BrF3N4 and a molecular weight of 335.13 g/mol. Its IUPAC name is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine
PubChem CID66205908
Molecular FormulaC11H10BrF3N4
Molecular Weight335.13 g/mol
Exact Mass334.00
IUPAC Name1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1
InChIInChI=1S/C11H10BrF3N4/c1-16-5-7-6-19(18-17-7)8-2-3-10(12)9(4-8)11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyMUKBUTZQNHFFSD-UHFFFAOYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.13
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine (CID 66205908) is 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine is CNCc1cn(-c2ccc(Br)c(C(F)(F)F)c2)nn1.
What is the InChIKey of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine?
The InChIKey is MUKBUTZQNHFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4/c1-16-5-7-6-19(18-17-7)8-2-3-10(12)9(4-8)11(13,14)15/h2-4,6,16H,5H2,1H3.
What are the key properties of 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine?
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine has a molecular weight of 335.13 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-bromo-3-(trifluoromethyl)phenyl]triazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 66205908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).