3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol

C8H6ClN3O — CID 84666531

IUPAC3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1cccc(-c2n[nH]c(Cl)n2)c1
InChIInChI=1S/C8H6ClN3O/c9-8-10-7(11-12-8)5-2-1-3-6(13)4-5/h1-4,13H,(H,10,11,12)
InChIKeyUOFHYCLSDJAYLN-UHFFFAOYSA-N
MW195.61 g/mol
LogP1.83
Rot. Bonds1

About 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol

3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol (PubChem CID 84666531) has the molecular formula C8H6ClN3O and a molecular weight of 195.61 g/mol. Its IUPAC name is 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol
PubChem CID84666531
Molecular FormulaC8H6ClN3O
Molecular Weight195.61 g/mol
Exact Mass195.02
IUPAC Name3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol
SMILESOc1cccc(-c2n[nH]c(Cl)n2)c1
InChIInChI=1S/C8H6ClN3O/c9-8-10-7(11-12-8)5-2-1-3-6(13)4-5/h1-4,13H,(H,10,11,12)
InChIKeyUOFHYCLSDJAYLN-UHFFFAOYSA-N
XLogP1.83
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.61
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol (CID 84666531) is 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol is Oc1cccc(-c2n[nH]c(Cl)n2)c1.
What is the InChIKey of 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol?
The InChIKey is UOFHYCLSDJAYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O/c9-8-10-7(11-12-8)5-2-1-3-6(13)4-5/h1-4,13H,(H,10,11,12).
What are the key properties of 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol?
3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol has a molecular weight of 195.61 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 84666531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).