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

C21H18F2N4O2 — CID 11668396

IUPAC7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(-c4ccc(F)cc4F)nn3)c(=O)oc2c1
InChIInChI=1S/C21H18F2N4O2/c1-3-26(4-2)15-7-5-13-9-19(21(28)29-20(13)11-15)27-12-18(24-25-27)16-8-6-14(22)10-17(16)23/h5-12H,3-4H2,1-2H3
InChIKeyTZAXMIDJFUDOBR-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.17
Rot. Bonds5

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

7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one (PubChem CID 11668396) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one
PubChem CID11668396
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one
SMILESCCN(CC)c1ccc2cc(-n3cc(-c4ccc(F)cc4F)nn3)c(=O)oc2c1
InChIInChI=1S/C21H18F2N4O2/c1-3-26(4-2)15-7-5-13-9-19(21(28)29-20(13)11-15)27-12-18(24-25-27)16-8-6-14(22)10-17(16)23/h5-12H,3-4H2,1-2H3
InChIKeyTZAXMIDJFUDOBR-UHFFFAOYSA-N
XLogP4.17
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.17
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-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one (CID 11668396) is 7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one is CCN(CC)c1ccc2cc(-n3cc(-c4ccc(F)cc4F)nn3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one?
The InChIKey is TZAXMIDJFUDOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-3-26(4-2)15-7-5-13-9-19(21(28)29-20(13)11-15)27-12-18(24-25-27)16-8-6-14(22)10-17(16)23/h5-12H,3-4H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one?
7-(diethylamino)-3-[4-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one has a molecular weight of 396.40 g/mol, XLogP of 4.17, 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-(2,4-difluorophenyl)triazol-1-yl]chromen-2-one is sourced from PubChem (CID 11668396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).