1-chloro-3-(triazol-1-yl)propan-2-ol

C5H8ClN3O — CID 18765681

IUPAC1-chloro-3-(triazol-1-yl)propan-2-ol
SMILESOC(CCl)Cn1ccnn1
InChIInChI=1S/C5H8ClN3O/c6-3-5(10)4-9-2-1-7-8-9/h1-2,5,10H,3-4H2
InChIKeyHRFYIIJIRJGHRH-UHFFFAOYSA-N
MW161.59 g/mol
LogP-0.12
Rot. Bonds3

About 1-chloro-3-(triazol-1-yl)propan-2-ol

1-chloro-3-(triazol-1-yl)propan-2-ol (PubChem CID 18765681) has the molecular formula C5H8ClN3O and a molecular weight of 161.59 g/mol. Its IUPAC name is 1-chloro-3-(triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(triazol-1-yl)propan-2-ol
PubChem CID18765681
Molecular FormulaC5H8ClN3O
Molecular Weight161.59 g/mol
Exact Mass161.04
IUPAC Name1-chloro-3-(triazol-1-yl)propan-2-ol
SMILESOC(CCl)Cn1ccnn1
InChIInChI=1S/C5H8ClN3O/c6-3-5(10)4-9-2-1-7-8-9/h1-2,5,10H,3-4H2
InChIKeyHRFYIIJIRJGHRH-UHFFFAOYSA-N
XLogP-0.12
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(triazol-1-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(triazol-1-yl)propan-2-ol (CID 18765681) is 1-chloro-3-(triazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(triazol-1-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(triazol-1-yl)propan-2-ol is OC(CCl)Cn1ccnn1.
What is the InChIKey of 1-chloro-3-(triazol-1-yl)propan-2-ol?
The InChIKey is HRFYIIJIRJGHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3O/c6-3-5(10)4-9-2-1-7-8-9/h1-2,5,10H,3-4H2.
What are the key properties of 1-chloro-3-(triazol-1-yl)propan-2-ol?
1-chloro-3-(triazol-1-yl)propan-2-ol has a molecular weight of 161.59 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(triazol-1-yl)propan-2-ol is sourced from PubChem (CID 18765681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).