4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one

C18H13N3O2 — CID 11673879

IUPAC4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one
SMILESCc1ccc(-c2cn(-c3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C18H13N3O2/c1-12-6-8-13(9-7-12)15-11-21(20-19-15)16-10-18(22)23-17-5-3-2-4-14(16)17/h2-11H,1H3
InChIKeyJERGLWDOJGRDBQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP3.35
Rot. Bonds2

About 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one

4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one (PubChem CID 11673879) has the molecular formula C18H13N3O2 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one
PubChem CID11673879
Molecular FormulaC18H13N3O2
Molecular Weight303.32 g/mol
Exact Mass303.10
IUPAC Name4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one
SMILESCc1ccc(-c2cn(-c3cc(=O)oc4ccccc34)nn2)cc1
InChIInChI=1S/C18H13N3O2/c1-12-6-8-13(9-7-12)15-11-21(20-19-15)16-10-18(22)23-17-5-3-2-4-14(16)17/h2-11H,1H3
InChIKeyJERGLWDOJGRDBQ-UHFFFAOYSA-N
XLogP3.35
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 53.35
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 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one (CID 11673879) is 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one is Cc1ccc(-c2cn(-c3cc(=O)oc4ccccc34)nn2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one?
The InChIKey is JERGLWDOJGRDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2/c1-12-6-8-13(9-7-12)15-11-21(20-19-15)16-10-18(22)23-17-5-3-2-4-14(16)17/h2-11H,1H3.
What are the key properties of 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one?
4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one has a molecular weight of 303.32 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 11673879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).