7-(1,2,4-triazol-4-ylmethyl)chromen-4-one

C12H9N3O2 — CID 10823163

IUPAC7-(1,2,4-triazol-4-ylmethyl)chromen-4-one
SMILESO=c1ccoc2cc(Cn3cnnc3)ccc12
InChIInChI=1S/C12H9N3O2/c16-11-3-4-17-12-5-9(1-2-10(11)12)6-15-7-13-14-8-15/h1-5,7-8H,6H2
InChIKeyQNCWBRMMGXVBEU-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.43
Rot. Bonds2

About 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one

7-(1,2,4-triazol-4-ylmethyl)chromen-4-one (PubChem CID 10823163) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name7-(1,2,4-triazol-4-ylmethyl)chromen-4-one
PubChem CID10823163
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name7-(1,2,4-triazol-4-ylmethyl)chromen-4-one
SMILESO=c1ccoc2cc(Cn3cnnc3)ccc12
InChIInChI=1S/C12H9N3O2/c16-11-3-4-17-12-5-9(1-2-10(11)12)6-15-7-13-14-8-15/h1-5,7-8H,6H2
InChIKeyQNCWBRMMGXVBEU-UHFFFAOYSA-N
XLogP1.43
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one?
The IUPAC name of 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one (CID 10823163) is 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one?
The canonical SMILES for 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one is O=c1ccoc2cc(Cn3cnnc3)ccc12.
What is the InChIKey of 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one?
The InChIKey is QNCWBRMMGXVBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c16-11-3-4-17-12-5-9(1-2-10(11)12)6-15-7-13-14-8-15/h1-5,7-8H,6H2.
What are the key properties of 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one?
7-(1,2,4-triazol-4-ylmethyl)chromen-4-one has a molecular weight of 227.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,2,4-triazol-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 10823163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).