1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine

C12H15BrN4 — CID 107627041

IUPAC1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(Br)cccc1-n1nnc(C(C)N)c1C
InChIInChI=1S/C12H15BrN4/c1-7-10(13)5-4-6-11(7)17-9(3)12(8(2)14)15-16-17/h4-6,8H,14H2,1-3H3
InChIKeyDUROEPQOYYOPRC-UHFFFAOYSA-N
MW295.18 g/mol
LogP2.67
Rot. Bonds2

About 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine

1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine (PubChem CID 107627041) has the molecular formula C12H15BrN4 and a molecular weight of 295.18 g/mol. Its IUPAC name is 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
PubChem CID107627041
Molecular FormulaC12H15BrN4
Molecular Weight295.18 g/mol
Exact Mass294.05
IUPAC Name1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
SMILESCc1c(Br)cccc1-n1nnc(C(C)N)c1C
InChIInChI=1S/C12H15BrN4/c1-7-10(13)5-4-6-11(7)17-9(3)12(8(2)14)15-16-17/h4-6,8H,14H2,1-3H3
InChIKeyDUROEPQOYYOPRC-UHFFFAOYSA-N
XLogP2.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671235
1-[1-(2,3-dichlorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671311
1-[1-(3-chlorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671186
1-[5-methyl-1-(4-phenylphenyl)triazol-4-yl]ethanamine
CID 62254228
1-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanamine
CID 64855886
N-[[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]methyl]propan-2-amine
CID 107639406
N-[1-[1-(2,3-dimethylphenyl)-5-methyltriazol-4-yl]ethyl]propan-1-amine
CID 43671182
4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
CID 107627363
1-(3-bromo-2-methylphenyl)benzotriazole-5-carboxylic acid
CID 107636448
2-[1-(3-bromo-2-methylphenyl)tetrazol-5-yl]-6-methylaniline
CID 107638706
1-(5-methyl-1-quinolin-6-yltriazol-4-yl)ethanamine
CID 55097451
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]ethanamine
CID 43671319

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine?
The IUPAC name of 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine (CID 107627041) is 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine is Cc1c(Br)cccc1-n1nnc(C(C)N)c1C.
What is the InChIKey of 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine?
The InChIKey is DUROEPQOYYOPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4/c1-7-10(13)5-4-6-11(7)17-9(3)12(8(2)14)15-16-17/h4-6,8H,14H2,1-3H3.
What are the key properties of 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine?
1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine has a molecular weight of 295.18 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine is sourced from PubChem (CID 107627041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).