4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one

C19H15N3O3 — CID 122192680

IUPAC4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
SMILESCc1cc(=O)oc2cc(-n3cc(COc4ccccc4)nn3)ccc12
InChIInChI=1S/C19H15N3O3/c1-13-9-19(23)25-18-10-15(7-8-17(13)18)22-11-14(20-21-22)12-24-16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyGSYHUWGTCOWOMU-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.26
Rot. Bonds4

About 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one

4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one (PubChem CID 122192680) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
PubChem CID122192680
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
SMILESCc1cc(=O)oc2cc(-n3cc(COc4ccccc4)nn3)ccc12
InChIInChI=1S/C19H15N3O3/c1-13-9-19(23)25-18-10-15(7-8-17(13)18)22-11-14(20-21-22)12-24-16-5-3-2-4-6-16/h2-11H,12H2,1H3
InChIKeyGSYHUWGTCOWOMU-UHFFFAOYSA-N
XLogP3.26
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one (CID 122192680) is 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one is Cc1cc(=O)oc2cc(-n3cc(COc4ccccc4)nn3)ccc12.
What is the InChIKey of 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one?
The InChIKey is GSYHUWGTCOWOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-13-9-19(23)25-18-10-15(7-8-17(13)18)22-11-14(20-21-22)12-24-16-5-3-2-4-6-16/h2-11H,12H2,1H3.
What are the key properties of 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one?
4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one has a molecular weight of 333.35 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 122192680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).