7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one

C11H8ClN3O2 — CID 15530090

IUPAC7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(Cl)cc2OCC1n1cnnc1
InChIInChI=1S/C11H8ClN3O2/c12-7-1-2-8-10(3-7)17-4-9(11(8)16)15-5-13-14-6-15/h1-3,5-6,9H,4H2
InChIKeyZEBKRWDISFKGFV-UHFFFAOYSA-N
MW249.66 g/mol
LogP1.75
Rot. Bonds1

About 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one

7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one (PubChem CID 15530090) has the molecular formula C11H8ClN3O2 and a molecular weight of 249.66 g/mol. Its IUPAC name is 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one
PubChem CID15530090
Molecular FormulaC11H8ClN3O2
Molecular Weight249.66 g/mol
Exact Mass249.03
IUPAC Name7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(Cl)cc2OCC1n1cnnc1
InChIInChI=1S/C11H8ClN3O2/c12-7-1-2-8-10(3-7)17-4-9(11(8)16)15-5-13-14-6-15/h1-3,5-6,9H,4H2
InChIKeyZEBKRWDISFKGFV-UHFFFAOYSA-N
XLogP1.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.66
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one?
The IUPAC name of 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one (CID 15530090) is 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one is O=C1c2ccc(Cl)cc2OCC1n1cnnc1.
What is the InChIKey of 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one?
The InChIKey is ZEBKRWDISFKGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2/c12-7-1-2-8-10(3-7)17-4-9(11(8)16)15-5-13-14-6-15/h1-3,5-6,9H,4H2.
What are the key properties of 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one?
7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one has a molecular weight of 249.66 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(1,2,4-triazol-4-yl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 15530090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).