3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid

C11H8N4O2 — CID 154494371

IUPAC3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)=C1N=NCN1C=CN=2
InChIInChI=1S/C11H8N4O2/c16-11(17)7-1-2-9-8(5-7)10-14-13-6-15(10)4-3-12-9/h1-5H,6H2,(H,16,17)
InChIKeyNZTCFMPWFGWRBN-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.28
Rot. Bonds1

About 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid

3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid (PubChem CID 154494371) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid.

Molecular Properties

Compound Name3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid
PubChem CID154494371
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)=C1N=NCN1C=CN=2
InChIInChI=1S/C11H8N4O2/c16-11(17)7-1-2-9-8(5-7)10-14-13-6-15(10)4-3-12-9/h1-5H,6H2,(H,16,17)
InChIKeyNZTCFMPWFGWRBN-UHFFFAOYSA-N
XLogP0.28
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid?
The IUPAC name of 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid (CID 154494371) is 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid.
What is the SMILES notation for 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid?
The canonical SMILES for 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid is O=C(O)c1ccc2c(c1)=C1N=NCN1C=CN=2.
What is the InChIKey of 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid?
The InChIKey is NZTCFMPWFGWRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c16-11(17)7-1-2-9-8(5-7)10-14-13-6-15(10)4-3-12-9/h1-5H,6H2,(H,16,17).
What are the key properties of 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid?
3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid has a molecular weight of 228.21 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-10-carboxylic acid is sourced from PubChem (CID 154494371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).