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

C14H12N10O2 — CID 25234678

IUPAC3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESO=c1c2cc3nnn(C4CC4)c(=O)c3cc2nnn1CCn1ncnn1
InChIInChI=1S/C14H12N10O2/c25-13-9-5-12-10(14(26)24(21-18-12)8-1-2-8)6-11(9)17-20-22(13)3-4-23-16-7-15-19-23/h5-8H,1-4H2
InChIKeyAJZAIPUDWYZEPI-UHFFFAOYSA-N
MW352.32 g/mol
LogP-1.08
Rot. Bonds4

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

3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (PubChem CID 25234678) has the molecular formula C14H12N10O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.

Molecular Properties

Compound Name3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
PubChem CID25234678
Molecular FormulaC14H12N10O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione
SMILESO=c1c2cc3nnn(C4CC4)c(=O)c3cc2nnn1CCn1ncnn1
InChIInChI=1S/C14H12N10O2/c25-13-9-5-12-10(14(26)24(21-18-12)8-1-2-8)6-11(9)17-20-22(13)3-4-23-16-7-15-19-23/h5-8H,1-4H2
InChIKeyAJZAIPUDWYZEPI-UHFFFAOYSA-N
XLogP-1.08
TPSA139.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 5-1.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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-(tetrazol-2-yl)propan-2-yl]-3-(2H-triazol-4-ylmethyl)pyrimido[4,5-g][1,2,3]benzotriazine-4,9-dione
CID 25234041
7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
CID 22164834
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
7-chloro-3-(cyclopropylmethyl)-1,2,3-benzotriazin-4-one
CID 167767911
3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 95807617
3-(3-bromopropyl)-4-oxo-1,2,3-benzotriazine-6-sulfonamide
CID 145124961
tert-butyl 4-[4-oxo-6-[4-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-3-yl]piperidine-1-carboxylate
CID 70974610
N-cyclopentyl-2-(4-oxo-7,8-dihydro-[1,4]dioxino[2,3-g][1,2,3]benzotriazin-3-yl)acetamide
CID 35758935
1-(3-cyclopropylbenzotriazol-5-yl)ethanone
CID 83880884

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The IUPAC name of 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione (CID 25234678) is 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione.
What is the SMILES notation for 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The canonical SMILES for 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is O=c1c2cc3nnn(C4CC4)c(=O)c3cc2nnn1CCn1ncnn1.
What is the InChIKey of 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
The InChIKey is AJZAIPUDWYZEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N10O2/c25-13-9-5-12-10(14(26)24(21-18-12)8-1-2-8)6-11(9)17-20-22(13)3-4-23-16-7-15-19-23/h5-8H,1-4H2.
What are the key properties of 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione?
3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione has a molecular weight of 352.32 g/mol, XLogP of -1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-[2-(tetrazol-2-yl)ethyl]triazino[4,5-g][1,2,3]benzotriazine-4,9-dione is sourced from PubChem (CID 25234678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).