4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride

C12H13BrClN3O — CID 25132857

IUPAC4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccc(Br)cc1)Cn1cncn1
InChIInChI=1S/C12H12BrN3O.ClH/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16;/h1-2,4-5,8-9H,3,6-7H2;1H
InChIKeySTYVNYPZZPRRRU-UHFFFAOYSA-N
MW330.61 g/mol
LogP2.66
Rot. Bonds5

About 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride

4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride (PubChem CID 25132857) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
PubChem CID25132857
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC Name4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccc(Br)cc1)Cn1cncn1
InChIInChI=1S/C12H12BrN3O.ClH/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16;/h1-2,4-5,8-9H,3,6-7H2;1H
InChIKeySTYVNYPZZPRRRU-UHFFFAOYSA-N
XLogP2.66
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride (CID 25132857) is 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride is Cl.O=C(CCc1ccc(Br)cc1)Cn1cncn1.
What is the InChIKey of 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
The InChIKey is STYVNYPZZPRRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O.ClH/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16;/h1-2,4-5,8-9H,3,6-7H2;1H.
What are the key properties of 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride?
4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride has a molecular weight of 330.61 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-(1,2,4-triazol-1-yl)butan-2-one;hydrochloride is sourced from PubChem (CID 25132857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).