3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid

C16H16N4O2S — CID 82369592

IUPAC3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid
SMILESCCc1ccc(-c2csc(-n3cc(CCC(=O)O)nn3)n2)cc1
InChIInChI=1S/C16H16N4O2S/c1-2-11-3-5-12(6-4-11)14-10-23-16(17-14)20-9-13(18-19-20)7-8-15(21)22/h3-6,9-10H,2,7-8H2,1H3,(H,21,22)
InChIKeyQXYYIAQXZJECOS-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.97
Rot. Bonds6

About 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid

3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid (PubChem CID 82369592) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid
PubChem CID82369592
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid
SMILESCCc1ccc(-c2csc(-n3cc(CCC(=O)O)nn3)n2)cc1
InChIInChI=1S/C16H16N4O2S/c1-2-11-3-5-12(6-4-11)14-10-23-16(17-14)20-9-13(18-19-20)7-8-15(21)22/h3-6,9-10H,2,7-8H2,1H3,(H,21,22)
InChIKeyQXYYIAQXZJECOS-UHFFFAOYSA-N
XLogP2.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-phenyl-1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82221219
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63523872
3-[1-(4-acetylphenyl)triazol-4-yl]propanoic acid
CID 82369393
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
3-[5-(4-ethylphenyl)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82133268
(1R,2R,6S,7S)-4-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11902615
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
CID 114257631
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-(3-iodophenyl)triazol-4-yl]propanoic acid
CID 107460450

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid (CID 82369592) is 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid is CCc1ccc(-c2csc(-n3cc(CCC(=O)O)nn3)n2)cc1.
What is the InChIKey of 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid?
The InChIKey is QXYYIAQXZJECOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-2-11-3-5-12(6-4-11)14-10-23-16(17-14)20-9-13(18-19-20)7-8-15(21)22/h3-6,9-10H,2,7-8H2,1H3,(H,21,22).
What are the key properties of 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid?
3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid has a molecular weight of 328.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).