[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium

C14H17N6O3- — CID 163173568

IUPAC[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium
SMILESCn1[nH]c(=[N+]([O-])[O-])nc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C14H17N6O3/c1-17-14(15-13(16-17)20(22)23)18-6-9-5-10(8-18)11-3-2-4-12(21)19(11)7-9/h2-4,9-10,16H,5-8H2,1H3/q-1/t9-,10+/m1/s1
InChIKeyZAVLUHRRLJJWFW-ZJUUUORDSA-N
MW317.33 g/mol
LogP-0.70
Rot. Bonds1

About [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium

[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium (PubChem CID 163173568) has the molecular formula C14H17N6O3- and a molecular weight of 317.33 g/mol. Its IUPAC name is [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium.

Molecular Properties

Compound Name[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium
PubChem CID163173568
Molecular FormulaC14H17N6O3-
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Name[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium
SMILESCn1[nH]c(=[N+]([O-])[O-])nc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C14H17N6O3/c1-17-14(15-13(16-17)20(22)23)18-6-9-5-10(8-18)11-3-2-4-12(21)19(11)7-9/h2-4,9-10,16H,5-8H2,1H3/q-1/t9-,10+/m1/s1
InChIKeyZAVLUHRRLJJWFW-ZJUUUORDSA-N
XLogP-0.70
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium with MolForge

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Related Compounds

(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
iodomethane;(1S,9R)-11-methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18477681
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
(1S,9S)-11-(4-pyridin-3-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 72879253
5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
CID 4836044
(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50953502
4-[hydroxy(oxido)amino]-5-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzene-1,2-dicarbonitrile
CID 163134000
11-(4-methylquinolin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 155974851
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium?
The IUPAC name of [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium (CID 163173568) is [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium.
What is the SMILES notation for [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium?
The canonical SMILES for [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium is Cn1[nH]c(=[N+]([O-])[O-])nc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium?
The InChIKey is ZAVLUHRRLJJWFW-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17N6O3/c1-17-14(15-13(16-17)20(22)23)18-6-9-5-10(8-18)11-3-2-4-12(21)19(11)7-9/h2-4,9-10,16H,5-8H2,1H3/q-1/t9-,10+/m1/s1.
What are the key properties of [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium?
[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium has a molecular weight of 317.33 g/mol, XLogP of -0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium is sourced from PubChem (CID 163173568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).