1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol

C13H17BrN4O — CID 167898746

IUPAC1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol
SMILESCc1cc(-n2cc(CCC(O)CN)nn2)ccc1Br
InChIInChI=1S/C13H17BrN4O/c1-9-6-11(3-5-13(9)14)18-8-10(16-17-18)2-4-12(19)7-15/h3,5-6,8,12,19H,2,4,7,15H2,1H3
InChIKeyJIPXOFHEVVUSJQ-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.59
Rot. Bonds5

About 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol

1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol (PubChem CID 167898746) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol
PubChem CID167898746
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC Name1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol
SMILESCc1cc(-n2cc(CCC(O)CN)nn2)ccc1Br
InChIInChI=1S/C13H17BrN4O/c1-9-6-11(3-5-13(9)14)18-8-10(16-17-18)2-4-12(19)7-15/h3,5-6,8,12,19H,2,4,7,15H2,1H3
InChIKeyJIPXOFHEVVUSJQ-UHFFFAOYSA-N
XLogP1.59
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol?
The IUPAC name of 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol (CID 167898746) is 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol.
What is the SMILES notation for 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol?
The canonical SMILES for 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol is Cc1cc(-n2cc(CCC(O)CN)nn2)ccc1Br.
What is the InChIKey of 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol?
The InChIKey is JIPXOFHEVVUSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9-6-11(3-5-13(9)14)18-8-10(16-17-18)2-4-12(19)7-15/h3,5-6,8,12,19H,2,4,7,15H2,1H3.
What are the key properties of 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol?
1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol has a molecular weight of 325.21 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol is sourced from PubChem (CID 167898746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).