7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one

C19H12F3N3O3 — CID 122192676

IUPAC7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)cc2o1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)13-3-5-15(6-4-13)25-10-14(23-24-25)11-27-16-7-1-12-2-8-18(26)28-17(12)9-16/h1-10H,11H2
InChIKeyGTDVHWNQTPBKAC-UHFFFAOYSA-N
MW387.32 g/mol
LogP3.97
Rot. Bonds4

About 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one

7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one (PubChem CID 122192676) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one
PubChem CID122192676
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one
SMILESO=c1ccc2ccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)cc2o1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)13-3-5-15(6-4-13)25-10-14(23-24-25)11-27-16-7-1-12-2-8-18(26)28-17(12)9-16/h1-10H,11H2
InChIKeyGTDVHWNQTPBKAC-UHFFFAOYSA-N
XLogP3.97
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-phenyl-1H-1,2,3-triazol-4-yl)methoxy]-2H-chromene-2-thione
CID 86719933
4-Methyl-7-[4-[(2-oxochromen-7-yl)oxymethyl]triazol-1-yl]chromen-2-one
CID 88314331
7-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 88314336
(1-(2-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8h)
CID 118796598
(1-(3-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8i)
CID 118796599
(1-(4-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8j)
CID 118796600
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-7-methoxychromen-2-one
CID 73053616
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]chromen-2-one
CID 76314297
7-[[1-(3-Fluorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192671
7-[[1-(3-Chlorophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192672
7-[[1-(3-Bromophenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192673
7-[[1-(3-Methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 122192674

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one (CID 122192676) is 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one is O=c1ccc2ccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)cc2o1.
What is the InChIKey of 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one?
The InChIKey is GTDVHWNQTPBKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c20-19(21,22)13-3-5-15(6-4-13)25-10-14(23-24-25)11-27-16-7-1-12-2-8-18(26)28-17(12)9-16/h1-10H,11H2.
What are the key properties of 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one?
7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one has a molecular weight of 387.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methoxy]chromen-2-one is sourced from PubChem (CID 122192676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).