5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid

C13H16N4O2S — CID 82221675

IUPAC5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1nc2c(s1)CCCC2
InChIInChI=1S/C13H16N4O2S/c1-2-5-9-11(12(18)19)15-16-17(9)13-14-8-6-3-4-7-10(8)20-13/h2-7H2,1H3,(H,18,19)
InChIKeyAIAVWHKNLWXOFT-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.25
Rot. Bonds4

About 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid

5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 82221675) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
PubChem CID82221675
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)nnn1-c1nc2c(s1)CCCC2
InChIInChI=1S/C13H16N4O2S/c1-2-5-9-11(12(18)19)15-16-17(9)13-14-8-6-3-4-7-10(8)20-13/h2-7H2,1H3,(H,18,19)
InChIKeyAIAVWHKNLWXOFT-UHFFFAOYSA-N
XLogP2.25
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
CID 82221678
[5-(2-methylpropyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]methanamine
CID 82221732
1-(3,5-dimethylphenyl)-5-propyltriazole-4-carboxylic acid
CID 43325121
1-(1-ethylpyrazol-3-yl)-5-propyltriazole-4-carboxylic acid
CID 114250754
5-propyl-1-(2,4,6-tribromophenyl)triazole-4-carboxylic acid
CID 43325169
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(2-phenylethyl)triazole-4-carboxylic acid
CID 94962702
3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167572
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-propyltriazole-4-carboxylic acid
CID 65475488
[5-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]methanamine
CID 82221731
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)piperazin-1-yl]acetic acid
CID 82167561

Frequently Asked Questions

What is the IUPAC name of 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid (CID 82221675) is 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid is CCCc1c(C(=O)O)nnn1-c1nc2c(s1)CCCC2.
What is the InChIKey of 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is AIAVWHKNLWXOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-2-5-9-11(12(18)19)15-16-17(9)13-14-8-6-3-4-7-10(8)20-13/h2-7H2,1H3,(H,18,19).
What are the key properties of 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 292.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82221675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).