[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone

C12H13BrN4O — CID 106464156

IUPAC[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)c1ccc(CCN)cc1
InChIInChI=1S/C12H13BrN4O/c1-17-10(12(13)15-16-17)11(18)9-4-2-8(3-5-9)6-7-14/h2-5H,6-7,14H2,1H3
InChIKeyHMSGWJKKSGLHKZ-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.31
Rot. Bonds4

About [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone

[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone (PubChem CID 106464156) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
PubChem CID106464156
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
SMILESCn1nnc(Br)c1C(=O)c1ccc(CCN)cc1
InChIInChI=1S/C12H13BrN4O/c1-17-10(12(13)15-16-17)11(18)9-4-2-8(3-5-9)6-7-14/h2-5H,6-7,14H2,1H3
InChIKeyHMSGWJKKSGLHKZ-UHFFFAOYSA-N
XLogP1.31
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-pyridin-4-ylmethanone
CID 106461467
(5-bromo-3-methyltriazol-4-yl)-(3-chloro-4-fluorophenyl)methanone
CID 106461546
1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
CID 106464337
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
CID 84795806
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanone
CID 106464340
(5-bromo-3-methyltriazol-4-yl)-(2,6-dichlorophenyl)methanone
CID 106464381
(5-bromo-3-methyltriazol-4-yl)-(cyclohexen-1-yl)methanone
CID 106461763
1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
4-(2-aminoethyl)benzamide;hydrochloride
CID 23071598
4-(5-bromo-3-methyltriazol-4-yl)pent-3-en-1-amine
CID 106463869
1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116577742

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The IUPAC name of [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone (CID 106464156) is [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone is Cn1nnc(Br)c1C(=O)c1ccc(CCN)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
The InChIKey is HMSGWJKKSGLHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-17-10(12(13)15-16-17)11(18)9-4-2-8(3-5-9)6-7-14/h2-5H,6-7,14H2,1H3.
What are the key properties of [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone?
[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone has a molecular weight of 309.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone is sourced from PubChem (CID 106464156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).