3-(2H-triazol-4-yl)chromen-2-one

C11H7N3O2 — CID 54306702

IUPAC3-(2H-triazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn[nH]n1
InChIInChI=1S/C11H7N3O2/c15-11-8(9-6-12-14-13-9)5-7-3-1-2-4-10(7)16-11/h1-6H,(H,12,13,14)
InChIKeySIAOTDZANYTUDO-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.58
Rot. Bonds1

About 3-(2H-triazol-4-yl)chromen-2-one

3-(2H-triazol-4-yl)chromen-2-one (PubChem CID 54306702) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-(2H-triazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name3-(2H-triazol-4-yl)chromen-2-one
PubChem CID54306702
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name3-(2H-triazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1cn[nH]n1
InChIInChI=1S/C11H7N3O2/c15-11-8(9-6-12-14-13-9)5-7-3-1-2-4-10(7)16-11/h1-6H,(H,12,13,14)
InChIKeySIAOTDZANYTUDO-UHFFFAOYSA-N
XLogP1.58
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-triazol-4-yl)chromen-2-one?
The IUPAC name of 3-(2H-triazol-4-yl)chromen-2-one (CID 54306702) is 3-(2H-triazol-4-yl)chromen-2-one.
What is the SMILES notation for 3-(2H-triazol-4-yl)chromen-2-one?
The canonical SMILES for 3-(2H-triazol-4-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1cn[nH]n1.
What is the InChIKey of 3-(2H-triazol-4-yl)chromen-2-one?
The InChIKey is SIAOTDZANYTUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c15-11-8(9-6-12-14-13-9)5-7-3-1-2-4-10(7)16-11/h1-6H,(H,12,13,14).
What are the key properties of 3-(2H-triazol-4-yl)chromen-2-one?
3-(2H-triazol-4-yl)chromen-2-one has a molecular weight of 213.20 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-yl)chromen-2-one is sourced from PubChem (CID 54306702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).