2,3-diphenyltetrazol-2-ium perchlorate

C13H11ClN4O4 — CID 53384463

IUPAC2,3-diphenyltetrazol-2-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-n2ncn[n+]2-c2ccccc2)cc1
InChIInChI=1S/C13H11N4.ClHO4/c1-3-7-12(8-4-1)16-14-11-15-17(16)13-9-5-2-6-10-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1
InChIKeyOJUITCKZGZTNEX-UHFFFAOYSA-M
MW322.71 g/mol
LogP-3.21
Rot. Bonds2

About 2,3-diphenyltetrazol-2-ium perchlorate

2,3-diphenyltetrazol-2-ium perchlorate (PubChem CID 53384463) has the molecular formula C13H11ClN4O4 and a molecular weight of 322.71 g/mol. Its IUPAC name is 2,3-diphenyltetrazol-2-ium perchlorate.

Molecular Properties

Compound Name2,3-diphenyltetrazol-2-ium perchlorate
PubChem CID53384463
Molecular FormulaC13H11ClN4O4
Molecular Weight322.71 g/mol
Exact Mass322.05
IUPAC Name2,3-diphenyltetrazol-2-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-n2ncn[n+]2-c2ccccc2)cc1
InChIInChI=1S/C13H11N4.ClHO4/c1-3-7-12(8-4-1)16-14-11-15-17(16)13-9-5-2-6-10-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1
InChIKeyOJUITCKZGZTNEX-UHFFFAOYSA-M
XLogP-3.21
TPSA126.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenyltetrazol-2-ium perchlorate?
The IUPAC name of 2,3-diphenyltetrazol-2-ium perchlorate (CID 53384463) is 2,3-diphenyltetrazol-2-ium perchlorate.
What is the SMILES notation for 2,3-diphenyltetrazol-2-ium perchlorate?
The canonical SMILES for 2,3-diphenyltetrazol-2-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-n2ncn[n+]2-c2ccccc2)cc1.
What is the InChIKey of 2,3-diphenyltetrazol-2-ium perchlorate?
The InChIKey is OJUITCKZGZTNEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11N4.ClHO4/c1-3-7-12(8-4-1)16-14-11-15-17(16)13-9-5-2-6-10-13;2-1(3,4)5/h1-11H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,3-diphenyltetrazol-2-ium perchlorate?
2,3-diphenyltetrazol-2-ium perchlorate has a molecular weight of 322.71 g/mol, XLogP of -3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenyltetrazol-2-ium perchlorate is sourced from PubChem (CID 53384463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).