3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol

C11H9N3O3 — CID 158079904

IUPAC3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol
SMILESOc1ccc2c(c1O)OCC(c1ncn[nH]1)=C2
InChIInChI=1S/C11H9N3O3/c15-8-2-1-6-3-7(11-12-5-13-14-11)4-17-10(6)9(8)16/h1-3,5,15-16H,4H2,(H,12,13,14)
InChIKeyKCRLTUZYELYODN-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.15
Rot. Bonds1

About 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol

3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol (PubChem CID 158079904) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol
PubChem CID158079904
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Name3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol
SMILESOc1ccc2c(c1O)OCC(c1ncn[nH]1)=C2
InChIInChI=1S/C11H9N3O3/c15-8-2-1-6-3-7(11-12-5-13-14-11)4-17-10(6)9(8)16/h1-3,5,15-16H,4H2,(H,12,13,14)
InChIKeyKCRLTUZYELYODN-UHFFFAOYSA-N
XLogP1.15
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol?
The IUPAC name of 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol (CID 158079904) is 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol is Oc1ccc2c(c1O)OCC(c1ncn[nH]1)=C2.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol?
The InChIKey is KCRLTUZYELYODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c15-8-2-1-6-3-7(11-12-5-13-14-11)4-17-10(6)9(8)16/h1-3,5,15-16H,4H2,(H,12,13,14).
What are the key properties of 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol?
3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol has a molecular weight of 231.21 g/mol, XLogP of 1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-yl)-2H-chromene-7,8-diol is sourced from PubChem (CID 158079904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).