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

C14H17N3O3S — CID 80724310

IUPAC5-methyl-4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C14H17N3O3S/c1-9-10(7-11(21-9)13(18)19)8-17-14(20)16-6-4-2-3-5-12(16)15-17/h7H,2-6,8H2,1H3,(H,18,19)
InChIKeyLUENALUWKQNOLO-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.89
Rot. Bonds3

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

5-methyl-4-[(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 80724310) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 5-methyl-4-[(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-methyl-4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID80724310
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name5-methyl-4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1Cn1nc2n(c1=O)CCCCC2
InChIInChI=1S/C14H17N3O3S/c1-9-10(7-11(21-9)13(18)19)8-17-14(20)16-6-4-2-3-5-12(16)15-17/h7H,2-6,8H2,1H3,(H,18,19)
InChIKeyLUENALUWKQNOLO-UHFFFAOYSA-N
XLogP1.89
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(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-methyl-4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid (CID 80724310) is 5-methyl-4-[(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-methyl-4-[(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-methyl-4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1Cn1nc2n(c1=O)CCCCC2.
What is the InChIKey of 5-methyl-4-[(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 LUENALUWKQNOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-9-10(7-11(21-9)13(18)19)8-17-14(20)16-6-4-2-3-5-12(16)15-17/h7H,2-6,8H2,1H3,(H,18,19).
What are the key properties of 5-methyl-4-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)methyl]thiophene-2-carboxylic acid?
5-methyl-4-[(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 307.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(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 80724310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).