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

C16H14N12O2 — CID 25234041

IUPAC8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(Cc4cn[nH]n4)nnc3cc2c1=O
InChIInChI=1S/C16H14N12O2/c1-9(5-28-20-7-19-24-28)26-8-17-13-2-12-14(3-11(13)15(26)29)22-25-27(16(12)30)6-10-4-18-23-21-10/h2-4,7-9H,5-6H2,1H3,(H,18,21,23)/t9-/m1/s1
InChIKeyZERPTJYVNWDORI-SECBINFHSA-N
MW406.37 g/mol
LogP-1.08
Rot. Bonds5

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

8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 25234041) has the molecular formula C16H14N12O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID25234041
Molecular FormulaC16H14N12O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC Name8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(Cc4cn[nH]n4)nnc3cc2c1=O
InChIInChI=1S/C16H14N12O2/c1-9(5-28-20-7-19-24-28)26-8-17-13-2-12-14(3-11(13)15(26)29)22-25-27(16(12)30)6-10-4-18-23-21-10/h2-4,7-9H,5-6H2,1H3,(H,18,21,23)/t9-/m1/s1
InChIKeyZERPTJYVNWDORI-SECBINFHSA-N
XLogP-1.08
TPSA167.84 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.37
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)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

Related Compounds

3-[(2R)-1-(5-methyltetrazol-2-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 25234353
8-[(2R)-1-(5-methyltetrazol-1-yl)butan-2-yl]-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 59543891
8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-[(2R)-1-(triazol-2-yl)butan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 59543877
3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234678
N'-[amino(propyl)amino]methanimidamide;N-[7-formyl-4-oxo-3-[(2R)-1-(tetrazol-2-yl)propan-2-yl]quinazolin-6-yl]-N'-methylmethanimidamide
CID 143780293
6-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-13-oxa-4,5,6,11,16-pentazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),2,4,8,11-pentaene-7,17-dione
CID 24960714
8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234825
8-but-3-ynyl-3-[(2R)-1-(tetrazol-1-yl)propan-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 87474013
6-ethyl-3-[2-(5-oxo-6H-pyridazino[3,4-d]pyridazin-3-yl)propyl]pyrido[3,4-d]triazin-4-one
CID 139516307
7-ethyl-3-[2-(5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl)propyl]pyrido[4,3-d]triazin-4-one
CID 130277190
3-(1-aminoethyl)-6-chloroquinazolin-4-one
CID 117264019
6-chloro-3-(chloromethyl)-1,2,3-benzotriazin-4-one
CID 606627

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 25234041) is 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is C[C@H](Cn1ncnn1)n1cnc2cc3c(=O)n(Cc4cn[nH]n4)nnc3cc2c1=O.
What is the InChIKey of 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is ZERPTJYVNWDORI-SECBINFHSA-N. The full InChI is InChI=1S/C16H14N12O2/c1-9(5-28-20-7-19-24-28)26-8-17-13-2-12-14(3-11(13)15(26)29)22-25-27(16(12)30)6-10-4-18-23-21-10/h2-4,7-9H,5-6H2,1H3,(H,18,21,23)/t9-/m1/s1.
What are the key properties of 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 406.37 g/mol, XLogP of -1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-1-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 25234041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).