3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one

C6H9BrN4O — CID 84795806

IUPAC3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
SMILESCn1nnc(Br)c1C(=O)CCN
InChIInChI=1S/C6H9BrN4O/c1-11-5(4(12)2-3-8)6(7)9-10-11/h2-3,8H2,1H3
InChIKeyACQRUMWDKWNXKE-UHFFFAOYSA-N
MW233.07 g/mol
LogP0.11
Rot. Bonds3

About 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one

3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one (PubChem CID 84795806) has the molecular formula C6H9BrN4O and a molecular weight of 233.07 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
PubChem CID84795806
Molecular FormulaC6H9BrN4O
Molecular Weight233.07 g/mol
Exact Mass232.00
IUPAC Name3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one
SMILESCn1nnc(Br)c1C(=O)CCN
InChIInChI=1S/C6H9BrN4O/c1-11-5(4(12)2-3-8)6(7)9-10-11/h2-3,8H2,1H3
InChIKeyACQRUMWDKWNXKE-UHFFFAOYSA-N
XLogP0.11
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.07
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-ethylsulfanylethanone
CID 106461570
1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
CID 106464337
1-(5-bromo-3-methyltriazol-4-yl)-2-propan-2-ylsulfanylethanone
CID 106461572
1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
CID 106464403
2-anilino-1-(5-bromo-3-methyltriazol-4-yl)ethanone
CID 106464076
1-(5-bromo-3-methyltriazol-4-yl)-2-(1-methoxycyclobutyl)ethanone
CID 106464364
1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone
CID 106461519
[4-(2-aminoethyl)phenyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464156
4-(5-bromo-3-methyltriazol-4-yl)pent-3-en-1-amine
CID 106463869
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
1-(5-bromo-3-methyltriazol-4-yl)-2-piperidin-4-ylethanone
CID 106464093
[4-(aminomethyl)cyclohexyl]-(5-bromo-3-methyltriazol-4-yl)methanone
CID 106464204

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one (CID 84795806) is 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one is Cn1nnc(Br)c1C(=O)CCN.
What is the InChIKey of 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one?
The InChIKey is ACQRUMWDKWNXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O/c1-11-5(4(12)2-3-8)6(7)9-10-11/h2-3,8H2,1H3.
What are the key properties of 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one?
3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one has a molecular weight of 233.07 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-3-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 84795806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).