2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid

C9H13N3O2S — CID 107057541

IUPAC2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid
SMILESCn1cc(CC2(C(=O)O)CCCS2)nn1
InChIInChI=1S/C9H13N3O2S/c1-12-6-7(10-11-12)5-9(8(13)14)3-2-4-15-9/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXTECDORGKKWLOF-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.71
Rot. Bonds3

About 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid

2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid (PubChem CID 107057541) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid
PubChem CID107057541
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid
SMILESCn1cc(CC2(C(=O)O)CCCS2)nn1
InChIInChI=1S/C9H13N3O2S/c1-12-6-7(10-11-12)5-9(8(13)14)3-2-4-15-9/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXTECDORGKKWLOF-UHFFFAOYSA-N
XLogP0.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-1-[(1-methyltriazol-4-yl)methyl]cyclohexane-1-carboxylic acid
CID 107057485
2-[(5-bromo-2-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 104813031
1-[(1-methyltriazol-4-yl)methyl]cyclohexan-1-ol
CID 107045659
1-[(1-methyltriazol-4-yl)methyl]cycloheptan-1-ol
CID 107045687
1-[(1-methyltriazol-4-yl)methylamino]cyclopropane-1-carboxylic acid
CID 107044966
2-[(2,6-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174391
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid
CID 83173952
2-[(4-tert-butylphenyl)methyl]thiolane-2-carboxylic acid
CID 83173307
2-[(5-methyl-3-pyridinyl)methyl]thiolane-2-carboxylic acid
CID 102879867
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolane-2-carboxylic acid
CID 83173593
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
4-[(1-methyltriazol-4-yl)methyl]oxan-4-ol
CID 107045763

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid?
The IUPAC name of 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid (CID 107057541) is 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid.
What is the SMILES notation for 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid?
The canonical SMILES for 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid is Cn1cc(CC2(C(=O)O)CCCS2)nn1.
What is the InChIKey of 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid?
The InChIKey is XTECDORGKKWLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-12-6-7(10-11-12)5-9(8(13)14)3-2-4-15-9/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid?
2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid has a molecular weight of 227.29 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyltriazol-4-yl)methyl]thiolane-2-carboxylic acid is sourced from PubChem (CID 107057541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).