7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one

C22H22N4O2 — CID 58971807

IUPAC7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(-c4ccccc4C)nn3)c(=O)oc2c1
InChIInChI=1S/C22H22N4O2/c1-4-25(5-2)17-11-10-16-12-20(22(27)28-21(16)13-17)26-14-19(23-24-26)18-9-7-6-8-15(18)3/h6-14H,4-5H2,1-3H3
InChIKeyQYVLFVIYJODCEY-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.20
Rot. Bonds5

About 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one

7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one (PubChem CID 58971807) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
PubChem CID58971807
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(-c4ccccc4C)nn3)c(=O)oc2c1
InChIInChI=1S/C22H22N4O2/c1-4-25(5-2)17-11-10-16-12-20(22(27)28-21(16)13-17)26-14-19(23-24-26)18-9-7-6-8-15(18)3/h6-14H,4-5H2,1-3H3
InChIKeyQYVLFVIYJODCEY-UHFFFAOYSA-N
XLogP4.20
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.20
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 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one (CID 58971807) is 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one is CCN(CC)c1ccc2cc(-n3cc(-c4ccccc4C)nn3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one?
The InChIKey is QYVLFVIYJODCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-25(5-2)17-11-10-16-12-20(22(27)28-21(16)13-17)26-14-19(23-24-26)18-9-7-6-8-15(18)3/h6-14H,4-5H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one?
7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one has a molecular weight of 374.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[4-(2-methylphenyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 58971807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).