tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium

C6H11N5O — CID 166001834

IUPACtert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium
SMILESCC(C)(C)/N=[N+](\[O-])c1ncn[nH]1
InChIInChI=1S/C6H11N5O/c1-6(2,3)10-11(12)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)/b11-10-
InChIKeyNWUMXBURVRZYOX-KHPPLWFESA-N
MW169.19 g/mol
LogP1.20
Rot. Bonds1

About tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium

tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium (PubChem CID 166001834) has the molecular formula C6H11N5O and a molecular weight of 169.19 g/mol. Its IUPAC name is tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium.

Molecular Properties

Compound Nametert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium
PubChem CID166001834
Molecular FormulaC6H11N5O
Molecular Weight169.19 g/mol
Exact Mass169.10
IUPAC Nametert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium
SMILESCC(C)(C)/N=[N+](\[O-])c1ncn[nH]1
InChIInChI=1S/C6H11N5O/c1-6(2,3)10-11(12)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)/b11-10-
InChIKeyNWUMXBURVRZYOX-KHPPLWFESA-N
XLogP1.20
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

boric acid;bis(5-nitro-1H-1,2,4-triazole)
CID 175072074
5-(2,3,3-trimethylbutan-2-yl)-1H-1,2,4-triazole
CID 164943779
1H-1,2,4-triazol-5-amine
CID 22743754
(3,5-13C2,1,2-15N2)1H-1,2,4-triazol-5-amine
CID 71313376
nitro(1H-1,2,4-triazol-5-yl)azanide
CID 139094407
N-ethyl-1H-1,2,4-triazol-5-amine
CID 55284153
N'-methyl-1H-1,2,4-triazole-5-carboximidamide
CID 135965193
hydroxy-methoxy-(1H-1,2,4-triazol-5-yl)azanium
CID 142371491
5-propan-2-yl-1H-1,2,4-triazole
CID 165097993
N-methyl-1H-1,2,4-triazol-5-amine
CID 566828
5-(1-chloropropyl)-1H-1,2,4-triazole
CID 67571292
2-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106282694

Frequently Asked Questions

What is the IUPAC name of tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium?
The IUPAC name of tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium (CID 166001834) is tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium.
What is the SMILES notation for tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium?
The canonical SMILES for tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium is CC(C)(C)/N=[N+](\[O-])c1ncn[nH]1.
What is the InChIKey of tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium?
The InChIKey is NWUMXBURVRZYOX-KHPPLWFESA-N. The full InChI is InChI=1S/C6H11N5O/c1-6(2,3)10-11(12)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)/b11-10-.
What are the key properties of tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium?
tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium has a molecular weight of 169.19 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylimino-oxido-(1H-1,2,4-triazol-5-yl)azanium is sourced from PubChem (CID 166001834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).