5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid

C15H19N3O3S — CID 97205249

IUPAC5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCC1(C)C[C@@H](c2cn(Cc3ccc(C(=O)O)s3)nn2)CCO1
InChIInChI=1S/C15H19N3O3S/c1-15(2)7-10(5-6-21-15)12-9-18(17-16-12)8-11-3-4-13(22-11)14(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyUORDERPTHFOCJP-JTQLQIEISA-N
MW321.40 g/mol
LogP2.76
Rot. Bonds4

About 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid

5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid (PubChem CID 97205249) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid
PubChem CID97205249
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid
SMILESCC1(C)C[C@@H](c2cn(Cc3ccc(C(=O)O)s3)nn2)CCO1
InChIInChI=1S/C15H19N3O3S/c1-15(2)7-10(5-6-21-15)12-9-18(17-16-12)8-11-3-4-13(22-11)14(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKeyUORDERPTHFOCJP-JTQLQIEISA-N
XLogP2.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid (CID 97205249) is 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid is CC1(C)C[C@@H](c2cn(Cc3ccc(C(=O)O)s3)nn2)CCO1.
What is the InChIKey of 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid?
The InChIKey is UORDERPTHFOCJP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2)7-10(5-6-21-15)12-9-18(17-16-12)8-11-3-4-13(22-11)14(19)20/h3-4,9-10H,5-8H2,1-2H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid?
5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid has a molecular weight of 321.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4S)-2,2-dimethyloxan-4-yl]triazol-1-yl]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 97205249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).