benzoyl azide;4-(sulfinatoamino)-2H-triazole

C9H8N7O3S- — CID 174803353

IUPACbenzoyl azide;4-(sulfinatoamino)-2H-triazole
SMILESO=S([O-])Nc1cn[nH]n1.[N-]=[N+]=NC(=O)c1ccccc1
InChIInChI=1S/C7H5N3O.C2H4N4O2S/c8-10-9-7(11)6-4-2-1-3-5-6;7-9(8)5-2-1-3-6-4-2/h1-5H;1H,(H,7,8)(H2,3,4,5,6)/p-1
InChIKeyYDRXBSYPSWCSET-UHFFFAOYSA-M
MW294.28 g/mol
LogP1.15
Rot. Bonds3

About benzoyl azide;4-(sulfinatoamino)-2H-triazole

benzoyl azide;4-(sulfinatoamino)-2H-triazole (PubChem CID 174803353) has the molecular formula C9H8N7O3S- and a molecular weight of 294.28 g/mol. Its IUPAC name is benzoyl azide;4-(sulfinatoamino)-2H-triazole.

Molecular Properties

Compound Namebenzoyl azide;4-(sulfinatoamino)-2H-triazole
PubChem CID174803353
Molecular FormulaC9H8N7O3S-
Molecular Weight294.28 g/mol
Exact Mass294.04
IUPAC Namebenzoyl azide;4-(sulfinatoamino)-2H-triazole
SMILESO=S([O-])Nc1cn[nH]n1.[N-]=[N+]=NC(=O)c1ccccc1
InChIInChI=1S/C7H5N3O.C2H4N4O2S/c8-10-9-7(11)6-4-2-1-3-5-6;7-9(8)5-2-1-3-6-4-2/h1-5H;1H,(H,7,8)(H2,3,4,5,6)/p-1
InChIKeyYDRXBSYPSWCSET-UHFFFAOYSA-M
XLogP1.15
TPSA159.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

benzoyl azide;hydrochloride
CID 174620684
benzoyl azide;(NE)-N-ethylidenehydroxylamine
CID 135184096
4-(4-carbonazidoylphenyl)benzoyl azide
CID 101036064
3-phenylbenzoic acid;3-phenylbenzoyl azide
CID 160691577
1,2-diphenyl-2-(2H-triazol-4-yl)ethanone
CID 70417346
2-oxo-2-phenylacetyl azide
CID 54447915
4-ethylbenzoyl azide
CID 43307154
4-(methylaminosulfanyl)benzoyl azide
CID 169189363
3-fluorobenzoyl azide
CID 12613734
3-pyridin-3-ylbenzoyl azide
CID 89407530
4-[5-[[2-(4-fluorophenyl)acetyl]amino]-6-(2-phenylethyl)pyrazin-2-yl]benzoyl azide
CID 143000252
[2-(sulfinatoamino)acetyl]benzene
CID 23219251

Frequently Asked Questions

What is the IUPAC name of benzoyl azide;4-(sulfinatoamino)-2H-triazole?
The IUPAC name of benzoyl azide;4-(sulfinatoamino)-2H-triazole (CID 174803353) is benzoyl azide;4-(sulfinatoamino)-2H-triazole.
What is the SMILES notation for benzoyl azide;4-(sulfinatoamino)-2H-triazole?
The canonical SMILES for benzoyl azide;4-(sulfinatoamino)-2H-triazole is O=S([O-])Nc1cn[nH]n1.[N-]=[N+]=NC(=O)c1ccccc1.
What is the InChIKey of benzoyl azide;4-(sulfinatoamino)-2H-triazole?
The InChIKey is YDRXBSYPSWCSET-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5N3O.C2H4N4O2S/c8-10-9-7(11)6-4-2-1-3-5-6;7-9(8)5-2-1-3-6-4-2/h1-5H;1H,(H,7,8)(H2,3,4,5,6)/p-1.
What are the key properties of benzoyl azide;4-(sulfinatoamino)-2H-triazole?
benzoyl azide;4-(sulfinatoamino)-2H-triazole has a molecular weight of 294.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl azide;4-(sulfinatoamino)-2H-triazole is sourced from PubChem (CID 174803353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).