4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid

C10H15N3O2S — CID 82235209

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid
SMILESCc1nc(C)n(C2(C(=O)O)CCSCC2)n1
InChIInChI=1S/C10H15N3O2S/c1-7-11-8(2)13(12-7)10(9(14)15)3-5-16-6-4-10/h3-6H2,1-2H3,(H,14,15)
InChIKeyIENTWIFIZMUMLL-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.20
Rot. Bonds2

About 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid

4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid (PubChem CID 82235209) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid
PubChem CID82235209
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid
SMILESCc1nc(C)n(C2(C(=O)O)CCSCC2)n1
InChIInChI=1S/C10H15N3O2S/c1-7-11-8(2)13(12-7)10(9(14)15)3-5-16-6-4-10/h3-6H2,1-2H3,(H,14,15)
InChIKeyIENTWIFIZMUMLL-UHFFFAOYSA-N
XLogP1.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 114990462
3-(4,5-dimethylimidazol-1-yl)thiolane-3-carboxylic acid
CID 82235801
3-(1,2,4-triazol-1-yl)thiolane-3-carboxylic acid
CID 82235107
3-(4,5-dimethylimidazol-1-yl)thiane-3-carboxylic acid
CID 82235944
3-(2,6-dioxopiperidin-1-yl)thiolane-3-carboxylic acid
CID 82235170
3-(azocan-1-yl)thiolane-3-carboxylic acid
CID 82235043
1-(3,5-dimethylpyrazol-1-yl)cycloheptane-1-carboxylic acid
CID 114990229
3-(2-oxoazepan-1-yl)thiolane-3-carboxylic acid
CID 82235142
3-(4-methoxypiperidin-1-yl)thiolane-3-carboxylic acid
CID 82236433
4-(2-azabicyclo[2.2.1]heptan-2-yl)thiane-4-carboxylic acid
CID 114996885
3-(3-oxopiperazin-1-yl)thiolane-3-carboxylic acid
CID 82235032
2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid;dihydrochloride
CID 91667864

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid (CID 82235209) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid is Cc1nc(C)n(C2(C(=O)O)CCSCC2)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid?
The InChIKey is IENTWIFIZMUMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-7-11-8(2)13(12-7)10(9(14)15)3-5-16-6-4-10/h3-6H2,1-2H3,(H,14,15).
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid has a molecular weight of 241.32 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)thiane-4-carboxylic acid is sourced from PubChem (CID 82235209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).