[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate

C19H12F3N5O3 — CID 86881216

IUPAC[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate
SMILESO=C(OCc1cn(-c2ccc(C(F)(F)F)cn2)nn1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)14-5-6-17(24-7-14)27-9-15(25-26-27)10-29-18(28)13-3-1-12(2-4-13)16-8-23-11-30-16/h1-9,11H,10H2
InChIKeyKMJQMYCEADVIQP-UHFFFAOYSA-N
MW415.33 g/mol
LogP3.69
Rot. Bonds5

About [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate

[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate (PubChem CID 86881216) has the molecular formula C19H12F3N5O3 and a molecular weight of 415.33 g/mol. Its IUPAC name is [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate.

Molecular Properties

Compound Name[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate
PubChem CID86881216
Molecular FormulaC19H12F3N5O3
Molecular Weight415.33 g/mol
Exact Mass415.09
IUPAC Name[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate
SMILESO=C(OCc1cn(-c2ccc(C(F)(F)F)cn2)nn1)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C19H12F3N5O3/c20-19(21,22)14-5-6-17(24-7-14)27-9-15(25-26-27)10-29-18(28)13-3-1-12(2-4-13)16-8-23-11-30-16/h1-9,11H,10H2
InChIKeyKMJQMYCEADVIQP-UHFFFAOYSA-N
XLogP3.69
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate?
The IUPAC name of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate (CID 86881216) is [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate.
What is the SMILES notation for [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate?
The canonical SMILES for [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate is O=C(OCc1cn(-c2ccc(C(F)(F)F)cn2)nn1)c1ccc(-c2cnco2)cc1.
What is the InChIKey of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate?
The InChIKey is KMJQMYCEADVIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O3/c20-19(21,22)14-5-6-17(24-7-14)27-9-15(25-26-27)10-29-18(28)13-3-1-12(2-4-13)16-8-23-11-30-16/h1-9,11H,10H2.
What are the key properties of [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate?
[1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate has a molecular weight of 415.33 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(trifluoromethyl)-2-pyridinyl]triazol-4-yl]methyl 4-(1,3-oxazol-5-yl)benzoate is sourced from PubChem (CID 86881216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).