3-[(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 63640731

IUPAC3-[(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)c1sccc1Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C13H15N3O3S/c17-12(18)11-9(5-7-20-11)8-16-13(19)15-6-3-1-2-4-10(15)14-16/h5,7H,1-4,6,8H2,(H,17,18)
InChIKeyJRYXOXOASWKOHA-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.58
Rot. Bonds3

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

3-[(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 63640731) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[(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 Name3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID63640731
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-[(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)c1sccc1Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C13H15N3O3S/c17-12(18)11-9(5-7-20-11)8-16-13(19)15-6-3-1-2-4-10(15)14-16/h5,7H,1-4,6,8H2,(H,17,18)
InChIKeyJRYXOXOASWKOHA-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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(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 3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid (CID 63640731) is 3-[(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 3-[(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 3-[(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)c1sccc1Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 3-[(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 JRYXOXOASWKOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c17-12(18)11-9(5-7-20-11)8-16-13(19)15-6-3-1-2-4-10(15)14-16/h5,7H,1-4,6,8H2,(H,17,18).
What are the key properties of 3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid?
3-[(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 3-[(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 63640731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).