2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid

C14H10F3N5O4 — CID 167817500

IUPAC2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)co1)n1cc(-c2ccc(OC(F)(F)F)cn2)nn1
InChIInChI=1S/C14H10F3N5O4/c1-7(12-19-11(6-25-12)13(23)24)22-5-10(20-21-22)9-3-2-8(4-18-9)26-14(15,16)17/h2-7H,1H3,(H,23,24)
InChIKeyVZSAQHUPFJXTNT-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.53
Rot. Bonds5

About 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid

2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 167817500) has the molecular formula C14H10F3N5O4 and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid
PubChem CID167817500
Molecular FormulaC14H10F3N5O4
Molecular Weight369.26 g/mol
Exact Mass369.07
IUPAC Name2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid
SMILESCC(c1nc(C(=O)O)co1)n1cc(-c2ccc(OC(F)(F)F)cn2)nn1
InChIInChI=1S/C14H10F3N5O4/c1-7(12-19-11(6-25-12)13(23)24)22-5-10(20-21-22)9-3-2-8(4-18-9)26-14(15,16)17/h2-7H,1H3,(H,23,24)
InChIKeyVZSAQHUPFJXTNT-UHFFFAOYSA-N
XLogP2.53
TPSA116.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid (CID 167817500) is 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid is CC(c1nc(C(=O)O)co1)n1cc(-c2ccc(OC(F)(F)F)cn2)nn1.
What is the InChIKey of 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is VZSAQHUPFJXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O4/c1-7(12-19-11(6-25-12)13(23)24)22-5-10(20-21-22)9-3-2-8(4-18-9)26-14(15,16)17/h2-7H,1H3,(H,23,24).
What are the key properties of 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid?
2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 369.26 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[5-(trifluoromethoxy)-2-pyridinyl]triazol-1-yl]ethyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 167817500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).