1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid

C10H14N4O3S — CID 66288078

IUPAC1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCSCC2)nn1
InChIInChI=1S/C10H14N4O3S/c15-9(13-2-1-4-18-5-3-13)7-14-6-8(10(16)17)11-12-14/h6H,1-5,7H2,(H,16,17)
InChIKeyNRAFMGNIXRKCQH-UHFFFAOYSA-N
MW270.31 g/mol
LogP-0.06
Rot. Bonds3

About 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 66288078) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
PubChem CID66288078
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCSCC2)nn1
InChIInChI=1S/C10H14N4O3S/c15-9(13-2-1-4-18-5-3-13)7-14-6-8(10(16)17)11-12-14/h6H,1-5,7H2,(H,16,17)
InChIKeyNRAFMGNIXRKCQH-UHFFFAOYSA-N
XLogP-0.06
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid (CID 66288078) is 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(=O)N2CCCSCC2)nn1.
What is the InChIKey of 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is NRAFMGNIXRKCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c15-9(13-2-1-4-18-5-3-13)7-14-6-8(10(16)17)11-12-14/h6H,1-5,7H2,(H,16,17).
What are the key properties of 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66288078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).