1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid

C9H10N4O2S — CID 62070666

IUPAC1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid
SMILESCc1ncsc1CCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H10N4O2S/c1-6-8(16-5-10-6)2-3-13-4-7(9(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyNBVHVDIXQDBJEB-UHFFFAOYSA-N
MW238.27 g/mol
LogP0.98
Rot. Bonds4

About 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid

1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 62070666) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid
PubChem CID62070666
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Name1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid
SMILESCc1ncsc1CCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H10N4O2S/c1-6-8(16-5-10-6)2-3-13-4-7(9(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyNBVHVDIXQDBJEB-UHFFFAOYSA-N
XLogP0.98
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2,2-trifluoro-1-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazol-4-yl]ethanone
CID 62582335
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrazole-4-carboxylic acid
CID 62071343
1-[2-(1-methylimidazol-2-yl)ethyl]triazole-4-carboxylic acid
CID 114531252
1-[2-(diethylamino)-2-oxoethyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxamide
CID 42153290
N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 42513270
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-[2-[(2R)-piperidin-2-yl]ethyl]triazole-4-carboxamide
CID 95875073
ethyl 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]tetrazole-5-carboxylate
CID 79318244
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
4-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]thiomorpholine-3-carboxylic acid
CID 82909197
4,6-dimethyl-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-oxopyridine-3-carboxylic acid
CID 62861060
4-methylbenzoic acid;2-(4-methyl-1,3-thiazol-5-yl)ethanol
CID 175030808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid (CID 62070666) is 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid is Cc1ncsc1CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is NBVHVDIXQDBJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-6-8(16-5-10-6)2-3-13-4-7(9(14)15)11-12-13/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 238.27 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62070666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).