[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide

C9H8ClN5O2 — CID 4611888

IUPAC[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide
SMILESO=[N+]([O-])[N-][n+]1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C9H8ClN5O2/c10-9-3-1-8(2-4-9)5-13-7-14(6-11-13)12-15(16)17/h1-4,6-7H,5H2
InChIKeyMJJUAAVBCAZFOR-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.20
Rot. Bonds4

About [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide

[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide (PubChem CID 4611888) has the molecular formula C9H8ClN5O2 and a molecular weight of 253.65 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide
PubChem CID4611888
Molecular FormulaC9H8ClN5O2
Molecular Weight253.65 g/mol
Exact Mass253.04
IUPAC Name[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide
SMILESO=[N+]([O-])[N-][n+]1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C9H8ClN5O2/c10-9-3-1-8(2-4-9)5-13-7-14(6-11-13)12-15(16)17/h1-4,6-7H,5H2
InChIKeyMJJUAAVBCAZFOR-UHFFFAOYSA-N
XLogP1.20
TPSA78.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Nitro[1-benzyl(1,2,4-triazol-4-yl)]amine
CID 3674970
1-[(2,6-Dichlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 674556
1-[Bis(4-chlorophenyl)methyl]-1,2,4-triazole
CID 4207739
1-[(2-Chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 716376
5-bromo-1-(4-chlorobenzyl)-3-nitro-1H-1,2,4-triazole
CID 9420366
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664
1-[(3R)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170869
1-[(3S)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170870
4-[Bis(4-chlorophenyl)methyl]-4H-1,2,4-triazole
CID 44356663
1-[(3,4-Dichlorophenyl)methyl]-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
CID 90664365
1-[2-(2,4-Dichlorophenyl)ethyl]-1,2,4-triazole
CID 369626
1-(3-chlorobenzyl)-1H-1,2,4-triazol-3-amine
CID 7019336

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide?
The IUPAC name of [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide (CID 4611888) is [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide is O=[N+]([O-])[N-][n+]1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide?
The InChIKey is MJJUAAVBCAZFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2/c10-9-3-1-8(2-4-9)5-13-7-14(6-11-13)12-15(16)17/h1-4,6-7H,5H2.
What are the key properties of [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide?
[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide has a molecular weight of 253.65 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]-1,2,4-triazol-4-ium-4-yl]-nitroazanide is sourced from PubChem (CID 4611888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).