5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid

C23H19FN6O4 — CID 145383285

IUPAC5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid
SMILESCC.N#Cc1ccc(-n2nccn2)c(C(=O)O)c1.O=C(O)c1ccc(F)cc1-c1ncccn1
InChIInChI=1S/C11H7FN2O2.C10H6N4O2.C2H6/c12-7-2-3-8(11(15)16)9(6-7)10-13-4-1-5-14-10;11-6-7-1-2-9(8(5-7)10(15)16)14-12-3-4-13-14;1-2/h1-6H,(H,15,16);1-5H,(H,15,16);1-2H3
InChIKeyLSEAABYXTSLTLF-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.84
Rot. Bonds4

About 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid

5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid (PubChem CID 145383285) has the molecular formula C23H19FN6O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid.

Molecular Properties

Compound Name5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid
PubChem CID145383285
Molecular FormulaC23H19FN6O4
Molecular Weight462.44 g/mol
Exact Mass462.15
IUPAC Name5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid
SMILESCC.N#Cc1ccc(-n2nccn2)c(C(=O)O)c1.O=C(O)c1ccc(F)cc1-c1ncccn1
InChIInChI=1S/C11H7FN2O2.C10H6N4O2.C2H6/c12-7-2-3-8(11(15)16)9(6-7)10-13-4-1-5-14-10;11-6-7-1-2-9(8(5-7)10(15)16)14-12-3-4-13-14;1-2/h1-6H,(H,15,16);1-5H,(H,15,16);1-2H3
InChIKeyLSEAABYXTSLTLF-UHFFFAOYSA-N
XLogP3.84
TPSA154.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid?
The IUPAC name of 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid (CID 145383285) is 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid.
What is the SMILES notation for 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid?
The canonical SMILES for 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid is CC.N#Cc1ccc(-n2nccn2)c(C(=O)O)c1.O=C(O)c1ccc(F)cc1-c1ncccn1.
What is the InChIKey of 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid?
The InChIKey is LSEAABYXTSLTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN2O2.C10H6N4O2.C2H6/c12-7-2-3-8(11(15)16)9(6-7)10-13-4-1-5-14-10;11-6-7-1-2-9(8(5-7)10(15)16)14-12-3-4-13-14;1-2/h1-6H,(H,15,16);1-5H,(H,15,16);1-2H3.
What are the key properties of 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid?
5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid has a molecular weight of 462.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(triazol-2-yl)benzoic acid;ethane;4-fluoro-2-pyrimidin-2-ylbenzoic acid is sourced from PubChem (CID 145383285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).