2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol

C21H16N6O4 — CID 174775984

IUPAC2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol
SMILESOc1cc(OCC2CO2)c(-n2nnc3ccccc32)c(O)c1-n1nnc2ccccc21
InChIInChI=1S/C21H16N6O4/c28-17-9-18(31-11-12-10-30-12)20(27-16-8-4-2-6-14(16)23-25-27)21(29)19(17)26-15-7-3-1-5-13(15)22-24-26/h1-9,12,28-29H,10-11H2
InChIKeyDSTNEODDRLZUDS-UHFFFAOYSA-N
MW416.40 g/mol
LogP2.34
Rot. Bonds5

About 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol

2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol (PubChem CID 174775984) has the molecular formula C21H16N6O4 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol.

Molecular Properties

Compound Name2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol
PubChem CID174775984
Molecular FormulaC21H16N6O4
Molecular Weight416.40 g/mol
Exact Mass416.12
IUPAC Name2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol
SMILESOc1cc(OCC2CO2)c(-n2nnc3ccccc32)c(O)c1-n1nnc2ccccc21
InChIInChI=1S/C21H16N6O4/c28-17-9-18(31-11-12-10-30-12)20(27-16-8-4-2-6-14(16)23-25-27)21(29)19(17)26-15-7-3-1-5-13(15)22-24-26/h1-9,12,28-29H,10-11H2
InChIKeyDSTNEODDRLZUDS-UHFFFAOYSA-N
XLogP2.34
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(oxiran-2-ylmethoxy)benzotriazole
CID 10797780
3-(oxiran-2-ylmethoxy)pyrazolo[1,5-a]pyridine
CID 15257900
2-[5-methyl-2-(oxiran-2-ylmethoxy)phenyl]benzotriazole
CID 126655961
4-(benzotriazol-1-yl)-5,6-dimethylbenzene-1,2,3-triol
CID 167223019
(2R)-2-[(2-iodophenoxy)methyl]oxirane
CID 57462593
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
2-methoxy-4-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 121473061
2-[3-ethoxy-4-(oxiran-2-ylmethoxy)phenyl]-1-(oxiran-2-ylmethyl)benzimidazole
CID 166648547
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl] formate
CID 165349007
bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
[2-[[(2R)-oxiran-2-yl]methoxy]phenyl]urea
CID 86760859

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol?
The IUPAC name of 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol (CID 174775984) is 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol.
What is the SMILES notation for 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol?
The canonical SMILES for 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol is Oc1cc(OCC2CO2)c(-n2nnc3ccccc32)c(O)c1-n1nnc2ccccc21.
What is the InChIKey of 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol?
The InChIKey is DSTNEODDRLZUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O4/c28-17-9-18(31-11-12-10-30-12)20(27-16-8-4-2-6-14(16)23-25-27)21(29)19(17)26-15-7-3-1-5-13(15)22-24-26/h1-9,12,28-29H,10-11H2.
What are the key properties of 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol?
2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol has a molecular weight of 416.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(benzotriazol-1-yl)-5-(oxiran-2-ylmethoxy)benzene-1,3-diol is sourced from PubChem (CID 174775984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).