1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid

C13H17N3O3S — CID 103036558

IUPAC1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCOC(C)(C)CCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C13H17N3O3S/c1-13(2,19-3)6-7-16-11(9-5-4-8-20-9)10(12(17)18)14-15-16/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyVCDYGOORZOGMJJ-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.52
Rot. Bonds6

About 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid

1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 103036558) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID103036558
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESCOC(C)(C)CCn1nnc(C(=O)O)c1-c1cccs1
InChIInChI=1S/C13H17N3O3S/c1-13(2,19-3)6-7-16-11(9-5-4-8-20-9)10(12(17)18)14-15-16/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeyVCDYGOORZOGMJJ-UHFFFAOYSA-N
XLogP2.52
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 103036558) is 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid is COC(C)(C)CCn1nnc(C(=O)O)c1-c1cccs1.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is VCDYGOORZOGMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2,19-3)6-7-16-11(9-5-4-8-20-9)10(12(17)18)14-15-16/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 103036558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).