4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid

C10H11ClN4O2S — CID 80692183

IUPAC4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CC)n(-c2nc(Cl)c(C(=O)O)s2)n1
InChIInChI=1S/C10H11ClN4O2S/c1-3-5-12-6(4-2)15(14-5)10-13-8(11)7(18-10)9(16)17/h3-4H2,1-2H3,(H,16,17)
InChIKeyPFJRBFOVJXUBFV-UHFFFAOYSA-N
MW286.74 g/mol
LogP2.20
Rot. Bonds4

About 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid

4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 80692183) has the molecular formula C10H11ClN4O2S and a molecular weight of 286.74 g/mol. Its IUPAC name is 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID80692183
Molecular FormulaC10H11ClN4O2S
Molecular Weight286.74 g/mol
Exact Mass286.03
IUPAC Name4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(CC)n(-c2nc(Cl)c(C(=O)O)s2)n1
InChIInChI=1S/C10H11ClN4O2S/c1-3-5-12-6(4-2)15(14-5)10-13-8(11)7(18-10)9(16)17/h3-4H2,1-2H3,(H,16,17)
InChIKeyPFJRBFOVJXUBFV-UHFFFAOYSA-N
XLogP2.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate
CID 61346548
Methyl 4-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1,3-thiazole-5-carboxylate
CID 63402435
Methyl 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylate
CID 65700159
4-Chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carbaldehyde
CID 80687805
4-Chloro-2-(dimethyl-1H-1,2,4-triazol-1-YL)-1,3-thiazole-5-carbaldehyde
CID 80688454
4-Chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80692673
[4-Chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
CID 80692812
4-chloro-2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazole-5-carboxylic acid
CID 80692974
[4-Chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1,3-thiazol-5-yl]methanol
CID 80693549
Methyl 2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]-4-chloro-1,3-thiazole-5-carboxylate
CID 133443665

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid (CID 80692183) is 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid is CCc1nc(CC)n(-c2nc(Cl)c(C(=O)O)s2)n1.
What is the InChIKey of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PFJRBFOVJXUBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O2S/c1-3-5-12-6(4-2)15(14-5)10-13-8(11)7(18-10)9(16)17/h3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid?
4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 286.74 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3,5-diethyl-1,2,4-triazol-1-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80692183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).