1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one

C16H11N3O2 — CID 3241020

IUPAC1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one
SMILESCc1ccc(-n2nnc3c(=O)oc4ccccc4c32)cc1
InChIInChI=1S/C16H11N3O2/c1-10-6-8-11(9-7-10)19-15-12-4-2-3-5-13(12)21-16(20)14(15)17-18-19/h2-9H,1H3
InChIKeyZBIPSGGPMOPMQF-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.84
Rot. Bonds1

About 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one

1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one (PubChem CID 3241020) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one
PubChem CID3241020
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one
SMILESCc1ccc(-n2nnc3c(=O)oc4ccccc4c32)cc1
InChIInChI=1S/C16H11N3O2/c1-10-6-8-11(9-7-10)19-15-12-4-2-3-5-13(12)21-16(20)14(15)17-18-19/h2-9H,1H3
InChIKeyZBIPSGGPMOPMQF-UHFFFAOYSA-N
XLogP2.84
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one?
The IUPAC name of 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one (CID 3241020) is 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one.
What is the SMILES notation for 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one?
The canonical SMILES for 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one is Cc1ccc(-n2nnc3c(=O)oc4ccccc4c32)cc1.
What is the InChIKey of 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one?
The InChIKey is ZBIPSGGPMOPMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c1-10-6-8-11(9-7-10)19-15-12-4-2-3-5-13(12)21-16(20)14(15)17-18-19/h2-9H,1H3.
What are the key properties of 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one?
1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one has a molecular weight of 277.28 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)chromeno[3,4-d]triazol-4-one is sourced from PubChem (CID 3241020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).