nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide

C16H13N5O3 — CID 135121725

IUPACnitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide
SMILESO=C(Cn1c[n+]([N-][N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H13N5O3/c22-16(10-19-12-20(11-17-19)18-21(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKeyDCIUQXJZGWFWBT-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.05
Rot. Bonds6

About nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide

nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide (PubChem CID 135121725) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide.

Molecular Properties

Compound Namenitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide
PubChem CID135121725
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Namenitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide
SMILESO=C(Cn1c[n+]([N-][N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H13N5O3/c22-16(10-19-12-20(11-17-19)18-21(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKeyDCIUQXJZGWFWBT-UHFFFAOYSA-N
XLogP2.05
TPSA96.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide?
The IUPAC name of nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide (CID 135121725) is nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide.
What is the SMILES notation for nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide?
The canonical SMILES for nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide is O=C(Cn1c[n+]([N-][N+](=O)[O-])cn1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide?
The InChIKey is DCIUQXJZGWFWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c22-16(10-19-12-20(11-17-19)18-21(23)24)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11-12H,10H2.
What are the key properties of nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide?
nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide has a molecular weight of 323.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide is sourced from PubChem (CID 135121725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).