1-methyl-2-phenylpentazol-1-ium

C7H8N5+ — CID 59527628

IUPAC1-methyl-2-phenylpentazol-1-ium
SMILESC[n+]1nnnn1-c1ccccc1
InChIInChI=1S/C7H8N5/c1-11-9-8-10-12(11)7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyBKDXKYNFHLKJRA-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.51
Rot. Bonds1

About 1-methyl-2-phenylpentazol-1-ium

1-methyl-2-phenylpentazol-1-ium (PubChem CID 59527628) has the molecular formula C7H8N5+ and a molecular weight of 162.18 g/mol. Its IUPAC name is 1-methyl-2-phenylpentazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-phenylpentazol-1-ium
PubChem CID59527628
Molecular FormulaC7H8N5+
Molecular Weight162.18 g/mol
Exact Mass162.08
IUPAC Name1-methyl-2-phenylpentazol-1-ium
SMILESC[n+]1nnnn1-c1ccccc1
InChIInChI=1S/C7H8N5/c1-11-9-8-10-12(11)7-5-3-2-4-6-7/h2-6H,1H3/q+1
InChIKeyBKDXKYNFHLKJRA-UHFFFAOYSA-N
XLogP-0.51
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.51
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-Methyl-3-phenyl-1-triazene
CID 85248
1-Phenyl-3,3-dimethyltriazene
CID 23654
4-Dimethylaminophenylpentazole
CID 23279314
2-Phenyl-2H-tetrazole
CID 285116
1-[(e)-Phenyldiazenyl]pyrrolidine
CID 239207
Diazene, methylphenyl-
CID 6451992
3-Methyl-1,5-diphenyl-1,4-pentazadiene
CID 3038681
1-Phenyl-1,2,3,5-diazadiphosphole
CID 13397213
1-(4-Methylphenyl)pentazole
CID 85782873
(E)-1-Ethyl-2-phenyldiazene
CID 12646258
Phenyl(phenyldiazenylmethyl)diazene
CID 12897221
Butyl(phenyl)diazene
CID 13383403

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenylpentazol-1-ium?
The IUPAC name of 1-methyl-2-phenylpentazol-1-ium (CID 59527628) is 1-methyl-2-phenylpentazol-1-ium.
What is the SMILES notation for 1-methyl-2-phenylpentazol-1-ium?
The canonical SMILES for 1-methyl-2-phenylpentazol-1-ium is C[n+]1nnnn1-c1ccccc1.
What is the InChIKey of 1-methyl-2-phenylpentazol-1-ium?
The InChIKey is BKDXKYNFHLKJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N5/c1-11-9-8-10-12(11)7-5-3-2-4-6-7/h2-6H,1H3/q+1.
What are the key properties of 1-methyl-2-phenylpentazol-1-ium?
1-methyl-2-phenylpentazol-1-ium has a molecular weight of 162.18 g/mol, XLogP of -0.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylpentazol-1-ium is sourced from PubChem (CID 59527628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).