5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid

C10H11N3O2S — CID 63378221

IUPAC5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C)n(Cc2ccc(C(=O)O)s2)n1
InChIInChI=1S/C10H11N3O2S/c1-6-11-7(2)13(12-6)5-8-3-4-9(16-8)10(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyNNLOSSIYYYYTPK-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.70
Rot. Bonds3

About 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63378221) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63378221
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1nc(C)n(Cc2ccc(C(=O)O)s2)n1
InChIInChI=1S/C10H11N3O2S/c1-6-11-7(2)13(12-6)5-8-3-4-9(16-8)10(14)15/h3-4H,5H2,1-2H3,(H,14,15)
InChIKeyNNLOSSIYYYYTPK-UHFFFAOYSA-N
XLogP1.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid (CID 63378221) is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid is Cc1nc(C)n(Cc2ccc(C(=O)O)s2)n1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is NNLOSSIYYYYTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-6-11-7(2)13(12-6)5-8-3-4-9(16-8)10(14)15/h3-4H,5H2,1-2H3,(H,14,15).
What are the key properties of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid?
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63378221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).