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

C7H10N4O2 — CID 118394539

IUPAC6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)CCNCC2
InChIInChI=1S/C7H10N4O2/c12-7(13)6-9-5-1-2-8-3-4-11(5)10-6/h8H,1-4H2,(H,12,13)
InChIKeyOLQUXJDXIKJZHN-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.88
Rot. Bonds1

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

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid (PubChem CID 118394539) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
PubChem CID118394539
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid
SMILESO=C(O)c1nc2n(n1)CCNCC2
InChIInChI=1S/C7H10N4O2/c12-7(13)6-9-5-1-2-8-3-4-11(5)10-6/h8H,1-4H2,(H,12,13)
InChIKeyOLQUXJDXIKJZHN-UHFFFAOYSA-N
XLogP-0.88
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
The IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid (CID 118394539) is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid is O=C(O)c1nc2n(n1)CCNCC2.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
The InChIKey is OLQUXJDXIKJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c12-7(13)6-9-5-1-2-8-3-4-11(5)10-6/h8H,1-4H2,(H,12,13).
What are the key properties of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid?
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-d][1,4]diazepine-2-carboxylic acid is sourced from PubChem (CID 118394539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).