4-(benzotriazol-1-yl)benzene-1,3-diol

C12H9N3O2 — CID 19816499

IUPAC4-(benzotriazol-1-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nnc3ccccc32)c(O)c1
InChIInChI=1S/C12H9N3O2/c16-8-5-6-11(12(17)7-8)15-10-4-2-1-3-9(10)13-14-15/h1-7,16-17H
InChIKeySCTIHYMVZGJQDZ-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.83
Rot. Bonds1

About 4-(benzotriazol-1-yl)benzene-1,3-diol

4-(benzotriazol-1-yl)benzene-1,3-diol (PubChem CID 19816499) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)benzene-1,3-diol
PubChem CID19816499
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name4-(benzotriazol-1-yl)benzene-1,3-diol
SMILESOc1ccc(-n2nnc3ccccc32)c(O)c1
InChIInChI=1S/C12H9N3O2/c16-8-5-6-11(12(17)7-8)15-10-4-2-1-3-9(10)13-14-15/h1-7,16-17H
InChIKeySCTIHYMVZGJQDZ-UHFFFAOYSA-N
XLogP1.83
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
CID 114892143
4-[5-(2-phenylphenyl)-4-sulfanyltriazol-1-yl]benzene-1,3-diol
CID 25031143
sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride
CID 173035575
1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
CID 114054750
[2-(benzotriazol-1-yl)-5-methylphenyl]methanamine
CID 114016678
1-[5-(chloromethyl)-2-methylphenyl]benzotriazole
CID 105405922
2-(benzotriazol-1-yl)-4-fluoroaniline
CID 62376112
[2-(benzotriazol-1-yl)-4-methylphenyl]phosphane
CID 170034052
1-(2-methoxyphenyl)benzotriazole
CID 53415460
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112
1-(2-ethyl-3-methylphenyl)benzotriazole
CID 167170064

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)benzene-1,3-diol?
The IUPAC name of 4-(benzotriazol-1-yl)benzene-1,3-diol (CID 19816499) is 4-(benzotriazol-1-yl)benzene-1,3-diol.
What is the SMILES notation for 4-(benzotriazol-1-yl)benzene-1,3-diol?
The canonical SMILES for 4-(benzotriazol-1-yl)benzene-1,3-diol is Oc1ccc(-n2nnc3ccccc32)c(O)c1.
What is the InChIKey of 4-(benzotriazol-1-yl)benzene-1,3-diol?
The InChIKey is SCTIHYMVZGJQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-8-5-6-11(12(17)7-8)15-10-4-2-1-3-9(10)13-14-15/h1-7,16-17H.
What are the key properties of 4-(benzotriazol-1-yl)benzene-1,3-diol?
4-(benzotriazol-1-yl)benzene-1,3-diol has a molecular weight of 227.22 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)benzene-1,3-diol is sourced from PubChem (CID 19816499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).