1-(triazol-1-yl)butan-2-ol;hydrochloride

C6H12ClN3O — CID 67721166

IUPAC1-(triazol-1-yl)butan-2-ol;hydrochloride
SMILESCCC(O)Cn1ccnn1.Cl
InChIInChI=1S/C6H11N3O.ClH/c1-2-6(10)5-9-4-3-7-8-9;/h3-4,6,10H,2,5H2,1H3;1H
InChIKeyZFZUMGYKCJZCAQ-UHFFFAOYSA-N
MW177.64 g/mol
LogP0.47
Rot. Bonds3

About 1-(triazol-1-yl)butan-2-ol;hydrochloride

1-(triazol-1-yl)butan-2-ol;hydrochloride (PubChem CID 67721166) has the molecular formula C6H12ClN3O and a molecular weight of 177.64 g/mol. Its IUPAC name is 1-(triazol-1-yl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(triazol-1-yl)butan-2-ol;hydrochloride
PubChem CID67721166
Molecular FormulaC6H12ClN3O
Molecular Weight177.64 g/mol
Exact Mass177.07
IUPAC Name1-(triazol-1-yl)butan-2-ol;hydrochloride
SMILESCCC(O)Cn1ccnn1.Cl
InChIInChI=1S/C6H11N3O.ClH/c1-2-6(10)5-9-4-3-7-8-9;/h3-4,6,10H,2,5H2,1H3;1H
InChIKeyZFZUMGYKCJZCAQ-UHFFFAOYSA-N
XLogP0.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.64
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(triazol-1-yl)butan-2-ol;hydrochloride?
The IUPAC name of 1-(triazol-1-yl)butan-2-ol;hydrochloride (CID 67721166) is 1-(triazol-1-yl)butan-2-ol;hydrochloride.
What is the SMILES notation for 1-(triazol-1-yl)butan-2-ol;hydrochloride?
The canonical SMILES for 1-(triazol-1-yl)butan-2-ol;hydrochloride is CCC(O)Cn1ccnn1.Cl.
What is the InChIKey of 1-(triazol-1-yl)butan-2-ol;hydrochloride?
The InChIKey is ZFZUMGYKCJZCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O.ClH/c1-2-6(10)5-9-4-3-7-8-9;/h3-4,6,10H,2,5H2,1H3;1H.
What are the key properties of 1-(triazol-1-yl)butan-2-ol;hydrochloride?
1-(triazol-1-yl)butan-2-ol;hydrochloride has a molecular weight of 177.64 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(triazol-1-yl)butan-2-ol;hydrochloride is sourced from PubChem (CID 67721166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).