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

C12H16ClN3O — CID 66678961

IUPAC4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride
SMILESCl.OC(CCc1ccccc1)Cn1ccnn1
InChIInChI=1S/C12H15N3O.ClH/c16-12(10-15-9-8-13-14-15)7-6-11-4-2-1-3-5-11;/h1-5,8-9,12,16H,6-7,10H2;1H
InChIKeyQTHVRQFAWGZHQQ-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.69
Rot. Bonds5

About 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride

4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride (PubChem CID 66678961) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride.

Molecular Properties

Compound Name4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride
PubChem CID66678961
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride
SMILESCl.OC(CCc1ccccc1)Cn1ccnn1
InChIInChI=1S/C12H15N3O.ClH/c16-12(10-15-9-8-13-14-15)7-6-11-4-2-1-3-5-11;/h1-5,8-9,12,16H,6-7,10H2;1H
InChIKeyQTHVRQFAWGZHQQ-UHFFFAOYSA-N
XLogP1.69
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-benzyltriazole
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(2R)-1-iodo-4-phenylbutan-2-ol
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4-phenyl-1-piperidin-1-ylbutan-2-ol
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1-imidazol-1-yl-5-phenylpentan-3-ol
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(1R,2S)-2-(4-bromophenyl)-1-phenyl-3-(triazol-1-yl)propan-1-ol
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(1R)-1-(2-methoxyphenyl)-2-(triazol-1-yl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride?
The IUPAC name of 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride (CID 66678961) is 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride.
What is the SMILES notation for 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride?
The canonical SMILES for 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride is Cl.OC(CCc1ccccc1)Cn1ccnn1.
What is the InChIKey of 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride?
The InChIKey is QTHVRQFAWGZHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c16-12(10-15-9-8-13-14-15)7-6-11-4-2-1-3-5-11;/h1-5,8-9,12,16H,6-7,10H2;1H.
What are the key properties of 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride?
4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(triazol-1-yl)butan-2-ol;hydrochloride is sourced from PubChem (CID 66678961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).