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

C12H14N4O3S — CID 82221678

IUPAC5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1nc2c(s1)CCCC2
InChIInChI=1S/C12H14N4O3S/c1-19-6-8-10(11(17)18)14-15-16(8)12-13-7-4-2-3-5-9(7)20-12/h2-6H2,1H3,(H,17,18)
InChIKeyIEWLARMNRPXSFK-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.45
Rot. Bonds4

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

5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 82221678) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
PubChem CID82221678
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1-c1nc2c(s1)CCCC2
InChIInChI=1S/C12H14N4O3S/c1-19-6-8-10(11(17)18)14-15-16(8)12-13-7-4-2-3-5-9(7)20-12/h2-6H2,1H3,(H,17,18)
InChIKeyIEWLARMNRPXSFK-UHFFFAOYSA-N
XLogP1.45
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-propyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid
CID 82221675
[5-(2-methylpropyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]methanamine
CID 82221732
1-tert-butyl-5-(methoxymethyl)triazole-4-carboxylic acid
CID 103482138
5-(methoxymethyl)-1-(4-phenoxyphenyl)triazole-4-carboxylic acid
CID 53366312
1-(cyclobutylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643357
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643359
1-(2,3-dihydro-1H-inden-5-ylmethyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643390
5-(methoxymethyl)-1-propyltriazole-4-carboxylic acid
CID 82204864
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carboxylic acid
CID 82201327
3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazin-1-yl]propanoic acid
CID 82167572
2-(methoxymethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid
CID 83822785
[5-cyclopropyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazol-4-yl]methanamine
CID 82221731

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid (CID 82221678) is 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1-c1nc2c(s1)CCCC2.
What is the InChIKey of 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is IEWLARMNRPXSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-19-6-8-10(11(17)18)14-15-16(8)12-13-7-4-2-3-5-9(7)20-12/h2-6H2,1H3,(H,17,18).
What are the key properties of 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid?
5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82221678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).