3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

C17H17N13O2 — CID 57400168

IUPAC3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n([C@H](C)Cn4cnnn4)nnc3cc2c1=O
InChIInChI=1S/C17H17N13O2/c1-10(6-29-21-7-19-24-29)28-8-18-14-3-13-15(4-12(14)16(28)31)22-25-30(17(13)32)11(2)5-27-9-20-23-26-27/h3-4,7-11H,5-6H2,1-2H3/t10-,11-/m1/s1
InChIKeySNCKQUUPQLSSSL-GHMZBOCLSA-N
MW435.41 g/mol
LogP-1.00
Rot. Bonds6

About 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione

3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 57400168) has the molecular formula C17H17N13O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID57400168
Molecular FormulaC17H17N13O2
Molecular Weight435.41 g/mol
Exact Mass435.16
IUPAC Name3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n([C@H](C)Cn4cnnn4)nnc3cc2c1=O
InChIInChI=1S/C17H17N13O2/c1-10(6-29-21-7-19-24-29)28-8-18-14-3-13-15(4-12(14)16(28)31)22-25-30(17(13)32)11(2)5-27-9-20-23-26-27/h3-4,7-11H,5-6H2,1-2H3/t10-,11-/m1/s1
InChIKeySNCKQUUPQLSSSL-GHMZBOCLSA-N
XLogP-1.00
TPSA169.87 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 57400168) is 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n([C@H](C)Cn4cnnn4)nnc3cc2c1=O.
What is the InChIKey of 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is SNCKQUUPQLSSSL-GHMZBOCLSA-N. The full InChI is InChI=1S/C17H17N13O2/c1-10(6-29-21-7-19-24-29)28-8-18-14-3-13-15(4-12(14)16(28)31)22-25-30(17(13)32)11(2)5-27-9-20-23-26-27/h3-4,7-11H,5-6H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 435.41 g/mol, XLogP of -1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]-8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 57400168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).