3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid

C18H12N4O2S — CID 175293504

IUPAC3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc(-c2ccccc2-c2nccs2)cc1
InChIInChI=1S/C18H12N4O2S/c23-18(24)16-11-20-21-22(16)13-7-5-12(6-8-13)14-3-1-2-4-15(14)17-19-9-10-25-17/h1-11H,(H,23,24)
InChIKeyVNLOCNWQGLSMAS-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.76
Rot. Bonds4

About 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid

3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid (PubChem CID 175293504) has the molecular formula C18H12N4O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid
PubChem CID175293504
Molecular FormulaC18H12N4O2S
Molecular Weight348.39 g/mol
Exact Mass348.07
IUPAC Name3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc(-c2ccccc2-c2nccs2)cc1
InChIInChI=1S/C18H12N4O2S/c23-18(24)16-11-20-21-22(16)13-7-5-12(6-8-13)14-3-1-2-4-15(14)17-19-9-10-25-17/h1-11H,(H,23,24)
InChIKeyVNLOCNWQGLSMAS-UHFFFAOYSA-N
XLogP3.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid (CID 175293504) is 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1ccc(-c2ccccc2-c2nccs2)cc1.
What is the InChIKey of 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid?
The InChIKey is VNLOCNWQGLSMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2S/c23-18(24)16-11-20-21-22(16)13-7-5-12(6-8-13)14-3-1-2-4-15(14)17-19-9-10-25-17/h1-11H,(H,23,24).
What are the key properties of 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid?
3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid has a molecular weight of 348.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 175293504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).