5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid

C13H15N3O3S — CID 63377831

IUPAC5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3n(c2=O)CCCCC3)s1
InChIInChI=1S/C13H15N3O3S/c17-12(18)10-6-5-9(20-10)8-16-13(19)15-7-3-1-2-4-11(15)14-16/h5-6H,1-4,7-8H2,(H,17,18)
InChIKeyXZKWXERBAAKDRR-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.58
Rot. Bonds3

About 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid

5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 63377831) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63377831
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3n(c2=O)CCCCC3)s1
InChIInChI=1S/C13H15N3O3S/c17-12(18)10-6-5-9(20-10)8-16-13(19)15-7-3-1-2-4-11(15)14-16/h5-6H,1-4,7-8H2,(H,17,18)
InChIKeyXZKWXERBAAKDRR-UHFFFAOYSA-N
XLogP1.58
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid (CID 63377831) is 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(Cn2nc3n(c2=O)CCCCC3)s1.
What is the InChIKey of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is XZKWXERBAAKDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-12(18)10-6-5-9(20-10)8-16-13(19)15-7-3-1-2-4-11(15)14-16/h5-6H,1-4,7-8H2,(H,17,18).
What are the key properties of 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid?
5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 293.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).