N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine

C12H15BrN4 — CID 66205063

IUPACN-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(C)cc2Br)nn1
InChIInChI=1S/C12H15BrN4/c1-3-14-7-10-8-17(16-15-10)12-5-4-9(2)6-11(12)13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyPFMICOHPDDTLEL-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.45
Rot. Bonds4

About N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine

N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine (PubChem CID 66205063) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
PubChem CID66205063
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC NameN-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
SMILESCCNCc1cn(-c2ccc(C)cc2Br)nn1
InChIInChI=1S/C12H15BrN4/c1-3-14-7-10-8-17(16-15-10)12-5-4-9(2)6-11(12)13/h4-6,8,14H,3,7H2,1-2H3
InChIKeyPFMICOHPDDTLEL-UHFFFAOYSA-N
XLogP2.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine (CID 66205063) is N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine is CCNCc1cn(-c2ccc(C)cc2Br)nn1.
What is the InChIKey of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
The InChIKey is PFMICOHPDDTLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-3-14-7-10-8-17(16-15-10)12-5-4-9(2)6-11(12)13/h4-6,8,14H,3,7H2,1-2H3.
What are the key properties of N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine?
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine has a molecular weight of 295.18 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 66205063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).