7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

C7H5FN4O2 — CID 135679881

IUPAC7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-]
InChIInChI=1S/C7H5FN4O2/c8-4-1-2-5-6(3-4)12(14)10-7(9)11(5)13/h1-3H,(H2,9,10)
InChIKeyJVTREGZZEKECKJ-UHFFFAOYSA-N
MW196.14 g/mol
LogP-0.78
Rot. Bonds

About 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine

7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (PubChem CID 135679881) has the molecular formula C7H5FN4O2 and a molecular weight of 196.14 g/mol. Its IUPAC name is 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.

Molecular Properties

Compound Name7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
PubChem CID135679881
Molecular FormulaC7H5FN4O2
Molecular Weight196.14 g/mol
Exact Mass196.04
IUPAC Name7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILESNc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-]
InChIInChI=1S/C7H5FN4O2/c8-4-1-2-5-6(3-4)12(14)10-7(9)11(5)13/h1-3H,(H2,9,10)
InChIKeyJVTREGZZEKECKJ-UHFFFAOYSA-N
XLogP-0.78
TPSA92.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine with MolForge

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Launch Full Analysis

Related Compounds

Tirapazamine
CID 135413511
3-Amino-7-chloro-1,2,4-benzotriazine-1-oxide
CID 504232
7-Nitro-1,2,4-benzotriazin-3-amine-1,4-dioxide
CID 135427573
3-Amino-7-bromo-1,2,4-benzotriazine
CID 318160
1,2,4-Benzotriazin-3-amine, 6(or 7)-chloro-, 1,4-dioxide
CID 135455586
1,2,4-Benzotriazin-3-amine, 1-oxide
CID 79470
3-Amino-1,2,4-benzotriazine
CID 88336
1,4-Dioxido-7-(trifluoromethyl)-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136094227
3-Amino-7-chloro-1,2,4-benzotriazine
CID 95001
7-Chloro-3-imino-1-oxo-1lambda~5~,2,4-benzotriazin-4(3H)-ol
CID 135455642
8-Chloro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 135538065
N-(heptoxymethyl)-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
CID 136169102

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The IUPAC name of 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine (CID 135679881) is 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine.
What is the SMILES notation for 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The canonical SMILES for 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is Nc1n[n+]([O-])c2cc(F)ccc2[n+]1[O-].
What is the InChIKey of 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
The InChIKey is JVTREGZZEKECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN4O2/c8-4-1-2-5-6(3-4)12(14)10-7(9)11(5)13/h1-3H,(H2,9,10).
What are the key properties of 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine?
7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine has a molecular weight of 196.14 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine is sourced from PubChem (CID 135679881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).