3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid

C10H14N4O4 — CID 123447829

IUPAC3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid
SMILESCCOC(=O)c1nnc2n1CCN(C(=O)O)CC2
InChIInChI=1S/C10H14N4O4/c1-2-18-9(15)8-12-11-7-3-4-13(10(16)17)5-6-14(7)8/h2-6H2,1H3,(H,16,17)
InChIKeyDUMFQKISDOLMRA-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.01
Rot. Bonds2

About 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid

3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid (PubChem CID 123447829) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid
PubChem CID123447829
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid
SMILESCCOC(=O)c1nnc2n1CCN(C(=O)O)CC2
InChIInChI=1S/C10H14N4O4/c1-2-18-9(15)8-12-11-7-3-4-13(10(16)17)5-6-14(7)8/h2-6H2,1H3,(H,16,17)
InChIKeyDUMFQKISDOLMRA-UHFFFAOYSA-N
XLogP-0.01
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid (CID 123447829) is 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid is CCOC(=O)c1nnc2n1CCN(C(=O)O)CC2.
What is the InChIKey of 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid?
The InChIKey is DUMFQKISDOLMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-2-18-9(15)8-12-11-7-3-4-13(10(16)17)5-6-14(7)8/h2-6H2,1H3,(H,16,17).
What are the key properties of 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid?
3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxylic acid is sourced from PubChem (CID 123447829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).