2-(5-chloro-2H-benzotriazol-4-yl)phenol

C12H8ClN3O — CID 135987448

IUPAC2-(5-chloro-2H-benzotriazol-4-yl)phenol
SMILESOc1ccccc1-c1c(Cl)ccc2n[nH]nc12
InChIInChI=1S/C12H8ClN3O/c13-8-5-6-9-12(15-16-14-9)11(8)7-3-1-2-4-10(7)17/h1-6,17H,(H,14,15,16)
InChIKeyVALCVGBYYRDNAU-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.98
Rot. Bonds1

About 2-(5-chloro-2H-benzotriazol-4-yl)phenol

2-(5-chloro-2H-benzotriazol-4-yl)phenol (PubChem CID 135987448) has the molecular formula C12H8ClN3O and a molecular weight of 245.67 g/mol. Its IUPAC name is 2-(5-chloro-2H-benzotriazol-4-yl)phenol.

Molecular Properties

Compound Name2-(5-chloro-2H-benzotriazol-4-yl)phenol
PubChem CID135987448
Molecular FormulaC12H8ClN3O
Molecular Weight245.67 g/mol
Exact Mass245.04
IUPAC Name2-(5-chloro-2H-benzotriazol-4-yl)phenol
SMILESOc1ccccc1-c1c(Cl)ccc2n[nH]nc12
InChIInChI=1S/C12H8ClN3O/c13-8-5-6-9-12(15-16-14-9)11(8)7-3-1-2-4-10(7)17/h1-6,17H,(H,14,15,16)
InChIKeyVALCVGBYYRDNAU-UHFFFAOYSA-N
XLogP2.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-2-(5-chloro-2H-benzotriazol-4-yl)phenol
CID 174359998
4-phenyl-2H-benzotriazol-5-ol
CID 135976854
5-phenyl-2H-benzotriazol-4-ol
CID 135671418
3-chloro-2-(2-chlorophenyl)phenol
CID 69117513
6-(6-hydroxy-5-phenyl-2H-benzotriazol-4-yl)-4-phenyl-2H-benzotriazol-5-ol
CID 141485761
2-(2-chlorophenyl)benzene-1,3-diol
CID 163363337
2H-benzotriazol-4-ol;formic acid
CID 175461289
4-[3-(aminomethyl)phenyl]-2H-benzotriazol-5-ol
CID 174966168
benzene-1,4-diol;2H-benzotriazole
CID 160549478
5-chloro-4-(trifluoromethoxy)-2H-benzotriazole
CID 22182711
2-(4-chloronaphthalen-1-yl)phenol
CID 175271825
3-(chloromethyl)-2-(2-hydroxyphenyl)phenol
CID 139509333

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2H-benzotriazol-4-yl)phenol?
The IUPAC name of 2-(5-chloro-2H-benzotriazol-4-yl)phenol (CID 135987448) is 2-(5-chloro-2H-benzotriazol-4-yl)phenol.
What is the SMILES notation for 2-(5-chloro-2H-benzotriazol-4-yl)phenol?
The canonical SMILES for 2-(5-chloro-2H-benzotriazol-4-yl)phenol is Oc1ccccc1-c1c(Cl)ccc2n[nH]nc12.
What is the InChIKey of 2-(5-chloro-2H-benzotriazol-4-yl)phenol?
The InChIKey is VALCVGBYYRDNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O/c13-8-5-6-9-12(15-16-14-9)11(8)7-3-1-2-4-10(7)17/h1-6,17H,(H,14,15,16).
What are the key properties of 2-(5-chloro-2H-benzotriazol-4-yl)phenol?
2-(5-chloro-2H-benzotriazol-4-yl)phenol has a molecular weight of 245.67 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2H-benzotriazol-4-yl)phenol is sourced from PubChem (CID 135987448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).