N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine

C12H15BrN4 — CID 106462129

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
SMILESCCNC(c1ccccc1)c1c(Br)nnn1C
InChIInChI=1S/C12H15BrN4/c1-3-14-10(9-7-5-4-6-8-9)11-12(13)15-16-17(11)2/h4-8,10,14H,3H2,1-2H3
InChIKeyCVVCMOPSGHNHDJ-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.28
Rot. Bonds4

About N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine

N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine (PubChem CID 106462129) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
PubChem CID106462129
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine
SMILESCCNC(c1ccccc1)c1c(Br)nnn1C
InChIInChI=1S/C12H15BrN4/c1-3-14-10(9-7-5-4-6-8-9)11-12(13)15-16-17(11)2/h4-8,10,14H,3H2,1-2H3
InChIKeyCVVCMOPSGHNHDJ-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-3-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106464644
N-[(3-bromo-4-chlorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106462875
1-(5-bromo-3-methyltriazol-4-yl)-N-ethyl-2-phenylbutan-1-amine
CID 106464980
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 106462224
N-[(5-bromo-3-methyltriazol-4-yl)-(2,6-difluorophenyl)methyl]ethanamine
CID 106462713
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 106462910
N-[(2-bromo-3-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 107985564
N-[(3-bromo-2-methylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106465338
N-[(2-bromo-6-fluorophenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]ethanamine
CID 106463074
N-[(5-bromo-3-methyltriazol-4-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 106465075
N-[(5-bromo-3-methyltriazol-4-yl)-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 106465382
N-[(5-bromo-3-methyltriazol-4-yl)-(2-ethyl-5-methylpyrazol-3-yl)methyl]ethanamine
CID 106465134

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine (CID 106462129) is N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine is CCNC(c1ccccc1)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine?
The InChIKey is CVVCMOPSGHNHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-3-14-10(9-7-5-4-6-8-9)11-12(13)15-16-17(11)2/h4-8,10,14H,3H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine?
N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine has a molecular weight of 295.18 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-phenylmethyl]ethanamine is sourced from PubChem (CID 106462129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).