[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol

C15H11N5O5 — CID 170026869

IUPAC[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol
SMILESOc1ccccc1-c1noc(-c2ccc3c(c2)nnn3C(O)(O)O)n1
InChIInChI=1S/C15H11N5O5/c21-12-4-2-1-3-9(12)13-16-14(25-18-13)8-5-6-11-10(7-8)17-19-20(11)15(22,23)24/h1-7,21-24H
InChIKeyWVMBQVIIACPBOI-UHFFFAOYSA-N
MW341.28 g/mol
LogP0.40
Rot. Bonds3

About [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol

[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol (PubChem CID 170026869) has the molecular formula C15H11N5O5 and a molecular weight of 341.28 g/mol. Its IUPAC name is [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol.

Molecular Properties

Compound Name[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol
PubChem CID170026869
Molecular FormulaC15H11N5O5
Molecular Weight341.28 g/mol
Exact Mass341.08
IUPAC Name[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol
SMILESOc1ccccc1-c1noc(-c2ccc3c(c2)nnn3C(O)(O)O)n1
InChIInChI=1S/C15H11N5O5/c21-12-4-2-1-3-9(12)13-16-14(25-18-13)8-5-6-11-10(7-8)17-19-20(11)15(22,23)24/h1-7,21-24H
InChIKeyWVMBQVIIACPBOI-UHFFFAOYSA-N
XLogP0.40
TPSA150.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1-cyclopentylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 156522216
5-(3H-benzimidazol-5-yl)-3-(1-tert-butylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 175923429
5-(2-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095215
5-(2-bromophenyl)-3-(1-propylbenzotriazol-5-yl)-1,2,4-oxadiazole
CID 53095306
1-[5-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]ethanol
CID 156522276
6-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-quinolin-2-one
CID 156522207
2-amino-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872205
5-[1-(2,2-dimethylpropyl)benzotriazol-5-yl]-3-(2-methoxy-5-methylphenyl)-1,2,4-oxadiazole
CID 158805395
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
ethanol;ethoxy-[[4-[5-[1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]-oxophosphanium
CID 158522568
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 798302
2-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809760

Frequently Asked Questions

What is the IUPAC name of [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol?
The IUPAC name of [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol (CID 170026869) is [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol.
What is the SMILES notation for [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol?
The canonical SMILES for [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol is Oc1ccccc1-c1noc(-c2ccc3c(c2)nnn3C(O)(O)O)n1.
What is the InChIKey of [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol?
The InChIKey is WVMBQVIIACPBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O5/c21-12-4-2-1-3-9(12)13-16-14(25-18-13)8-5-6-11-10(7-8)17-19-20(11)15(22,23)24/h1-7,21-24H.
What are the key properties of [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol?
[5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol has a molecular weight of 341.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]benzotriazol-1-yl]methanetriol is sourced from PubChem (CID 170026869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).