1-ethyl-2-phenylpentazol-1-ium

C8H10N5+ — CID 91803635

IUPAC1-ethyl-2-phenylpentazol-1-ium
SMILESCC[n+]1nnnn1-c1ccccc1
InChIInChI=1S/C8H10N5/c1-2-12-10-9-11-13(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/q+1
InChIKeyGLXMIBLNMLJWHA-UHFFFAOYSA-N
MW176.20 g/mol
LogP-0.03
Rot. Bonds2

About 1-ethyl-2-phenylpentazol-1-ium

1-ethyl-2-phenylpentazol-1-ium (PubChem CID 91803635) has the molecular formula C8H10N5+ and a molecular weight of 176.20 g/mol. Its IUPAC name is 1-ethyl-2-phenylpentazol-1-ium.

Molecular Properties

Compound Name1-ethyl-2-phenylpentazol-1-ium
PubChem CID91803635
Molecular FormulaC8H10N5+
Molecular Weight176.20 g/mol
Exact Mass176.09
IUPAC Name1-ethyl-2-phenylpentazol-1-ium
SMILESCC[n+]1nnnn1-c1ccccc1
InChIInChI=1S/C8H10N5/c1-2-12-10-9-11-13(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/q+1
InChIKeyGLXMIBLNMLJWHA-UHFFFAOYSA-N
XLogP-0.03
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3,3-dimethyltriazene
CID 23654
1-Phenyl-3,3-diethyltriazene
CID 83091
4-Dimethylaminophenylpentazole
CID 23279314
[(E)-(1-methylpyrrolidin-2-ylidene)methyl]-phenyl-diazene
CID 44579138
1-[(e)-Phenyldiazenyl]pyrrolidine
CID 239207
Diazene, methylphenyl-
CID 6451992
3-Methyl-1,5-diphenyl-1,4-pentazadiene
CID 3038681
Triazene, 1-ethyl-3-phenyl-
CID 134798
1-Phenyl-1,2,3,5-diazadiphosphole
CID 13397213
Phenyl(prop-2-enyl)diazene
CID 12470873
(E)-1-Ethyl-2-phenyldiazene
CID 12646258
Ethyleneazobenzene
CID 12823952

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-phenylpentazol-1-ium?
The IUPAC name of 1-ethyl-2-phenylpentazol-1-ium (CID 91803635) is 1-ethyl-2-phenylpentazol-1-ium.
What is the SMILES notation for 1-ethyl-2-phenylpentazol-1-ium?
The canonical SMILES for 1-ethyl-2-phenylpentazol-1-ium is CC[n+]1nnnn1-c1ccccc1.
What is the InChIKey of 1-ethyl-2-phenylpentazol-1-ium?
The InChIKey is GLXMIBLNMLJWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N5/c1-2-12-10-9-11-13(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/q+1.
What are the key properties of 1-ethyl-2-phenylpentazol-1-ium?
1-ethyl-2-phenylpentazol-1-ium has a molecular weight of 176.20 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-phenylpentazol-1-ium is sourced from PubChem (CID 91803635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).