1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate

C20H23F2N3O4 — CID 178053062

IUPAC1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate
SMILESC=C1COCC(C)(C(=O)OC)C1=O.CCc1cn(Cc2ccc(F)cc2F)nn1
InChIInChI=1S/C11H11F2N3.C9H12O4/c1-2-10-7-16(15-14-10)6-8-3-4-9(12)5-11(8)13;1-6-4-13-5-9(2,7(6)10)8(11)12-3/h3-5,7H,2,6H2,1H3;1,4-5H2,2-3H3
InChIKeyZNXUYXPDHYRRML-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.49
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate

1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate (PubChem CID 178053062) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate
PubChem CID178053062
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate
SMILESC=C1COCC(C)(C(=O)OC)C1=O.CCc1cn(Cc2ccc(F)cc2F)nn1
InChIInChI=1S/C11H11F2N3.C9H12O4/c1-2-10-7-16(15-14-10)6-8-3-4-9(12)5-11(8)13;1-6-4-13-5-9(2,7(6)10)8(11)12-3/h3-5,7H,2,6H2,1H3;1,4-5H2,2-3H3
InChIKeyZNXUYXPDHYRRML-UHFFFAOYSA-N
XLogP2.49
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]propyl (E)-3-phenylprop-2-enoate
CID 155549050
TERT inhibitor NU-1
CID 154721753
(2S,3R,6R)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylic acid
CID 156136223
Methyl 3,6-dimethyl-5-methylidene-4-oxo-2-[2-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl]oxane-3-carboxylate
CID 156147709
Methyl 2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
CID 156147710
methyl (2R,3R,6S)-6-tert-butyl-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3-methyl-5-methylidene-4-oxooxane-3-carboxylate
CID 156147713
Methyl 2-[2-[1-[(3,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
CID 156147716
Methyl 2-[2-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
CID 156147718
benzyl (2R,3R,6S)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
CID 156147728
methyl (2R,6S)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3-methyl-5-methylidene-4-oxo-6-phenyloxane-3-carboxylate
CID 156147729
benzyl (2R,3R,6S)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3-methyl-5-methylidene-4-oxo-6-phenyloxane-3-carboxylate
CID 156147732
methyl (2R,3R,6S)-2-[2-[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]ethyl]-3,6-dimethyl-5-methylidene-4-oxooxane-3-carboxylate
CID 156147737

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate (CID 178053062) is 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate is C=C1COCC(C)(C(=O)OC)C1=O.CCc1cn(Cc2ccc(F)cc2F)nn1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate?
The InChIKey is ZNXUYXPDHYRRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3.C9H12O4/c1-2-10-7-16(15-14-10)6-8-3-4-9(12)5-11(8)13;1-6-4-13-5-9(2,7(6)10)8(11)12-3/h3-5,7H,2,6H2,1H3;1,4-5H2,2-3H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate?
1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate is sourced from PubChem (CID 178053062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).