8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione

C16H12N10O2 — CID 25234825

IUPAC8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC#CC(Cn1ncnn1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H12N10O2/c1-2-9(7-24-18-8-17-21-24)25-15(27)11-5-14-12(6-13(11)19-22-25)16(28)26(23-20-14)10-3-4-10/h1,5-6,8-10H,3-4,7H2
InChIKeyCIZRQJONMMGVPD-UHFFFAOYSA-N
MW376.34 g/mol
LogP-0.91
Rot. Bonds4

About 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione

8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 25234825) has the molecular formula C16H12N10O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID25234825
Molecular FormulaC16H12N10O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESC#CC(Cn1ncnn1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O
InChIInChI=1S/C16H12N10O2/c1-2-9(7-24-18-8-17-21-24)25-15(27)11-5-14-12(6-13(11)19-22-25)16(28)26(23-20-14)10-3-4-10/h1,5-6,8-10H,3-4,7H2
InChIKeyCIZRQJONMMGVPD-UHFFFAOYSA-N
XLogP-0.91
TPSA139.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[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-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234678
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-[(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-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234041
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
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
CID 22164834
3-[1-(2-phenylpropanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16675558
3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 95807617
3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16672276
1-(3-cyclopropylbenzotriazol-5-yl)ethanone
CID 83880884
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)piperidine-1-carboxamide
CID 53299079

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 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) is 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is C#CC(Cn1ncnn1)n1nnc2cc3c(=O)n(C4CC4)nnc3cc2c1=O.
What is the InChIKey of 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is CIZRQJONMMGVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N10O2/c1-2-9(7-24-18-8-17-21-24)25-15(27)11-5-14-12(6-13(11)19-22-25)16(28)26(23-20-14)10-3-4-10/h1,5-6,8-10H,3-4,7H2.
What are the key properties of 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 376.34 g/mol, XLogP of -0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-3-[1-(tetrazol-2-yl)but-3-yn-2-yl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 25234825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).