formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid

C20H22N6O4 — CID 171321916

IUPACformic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCc3nc(CCc4ccccc4)nn3CC2)nn1.O=CO
InChIInChI=1S/C19H20N6O2.CH2O2/c26-19(27)15-7-9-18(22-21-15)24-11-10-17-20-16(23-25(17)13-12-24)8-6-14-4-2-1-3-5-14;2-1-3/h1-5,7,9H,6,8,10-13H2,(H,26,27);1H,(H,2,3)
InChIKeyLJLDKBQJOGZKSA-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.32
Rot. Bonds5

About formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid

formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid (PubChem CID 171321916) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Nameformic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid
PubChem CID171321916
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Nameformic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCc3nc(CCc4ccccc4)nn3CC2)nn1.O=CO
InChIInChI=1S/C19H20N6O2.CH2O2/c26-19(27)15-7-9-18(22-21-15)24-11-10-17-20-16(23-25(17)13-12-24)8-6-14-4-2-1-3-5-14;2-1-3/h1-5,7,9H,6,8,10-13H2,(H,26,27);1H,(H,2,3)
InChIKeyLJLDKBQJOGZKSA-UHFFFAOYSA-N
XLogP1.32
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid?
The IUPAC name of formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid (CID 171321916) is formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(N2CCc3nc(CCc4ccccc4)nn3CC2)nn1.O=CO.
What is the InChIKey of formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid?
The InChIKey is LJLDKBQJOGZKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2.CH2O2/c26-19(27)15-7-9-18(22-21-15)24-11-10-17-20-16(23-25(17)13-12-24)8-6-14-4-2-1-3-5-14;2-1-3/h1-5,7,9H,6,8,10-13H2,(H,26,27);1H,(H,2,3).
What are the key properties of formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid?
formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;6-[2-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 171321916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).