5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid

C12H14N4O2S — CID 82220736

IUPAC5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2nccs2)c1C1CCCCC1
InChIInChI=1S/C12H14N4O2S/c17-11(18)9-10(8-4-2-1-3-5-8)16(15-14-9)12-13-6-7-19-12/h6-8H,1-5H2,(H,17,18)
InChIKeyRTPRFNFPFARAGI-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.47
Rot. Bonds3

About 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid

5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 82220736) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
PubChem CID82220736
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2nccs2)c1C1CCCCC1
InChIInChI=1S/C12H14N4O2S/c17-11(18)9-10(8-4-2-1-3-5-8)16(15-14-9)12-13-6-7-19-12/h6-8H,1-5H2,(H,17,18)
InChIKeyRTPRFNFPFARAGI-UHFFFAOYSA-N
XLogP2.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclobutyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220913
5-cyclopropyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220793
5-cyclohexyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201206
5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220746
5-cyclohexyl-1-methyl-2-(1,3-thiazol-2-yl)imidazole-4-carboxylic acid
CID 71023968
5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220764
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carboxylic acid
CID 82201402
5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220753
5-cyclobutyl-1-(2-ethoxyphenyl)triazole-4-carboxylic acid
CID 82201408
[5-(oxolan-2-yl)-1-(1,3-thiazol-2-yl)triazol-4-yl]methanol
CID 82220800
5-cyclopentyl-1-(2-hydroxypropyl)triazole-4-carboxylic acid
CID 165475519
1-(3-chloro-2-methylphenyl)-5-cyclobutyltriazole-4-carboxylic acid
CID 82201401

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid (CID 82220736) is 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2nccs2)c1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is RTPRFNFPFARAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c17-11(18)9-10(8-4-2-1-3-5-8)16(15-14-9)12-13-6-7-19-12/h6-8H,1-5H2,(H,17,18).
What are the key properties of 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 278.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82220736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).