5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate

C13H10BClF4N4 — CID 11013369

IUPAC5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
SMILESClc1nn(-c2ccccc2)n[n+]1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H10ClN4.BF4/c14-13-15-18(12-9-5-2-6-10-12)16-17(13)11-7-3-1-4-8-11;2-1(3,4)5/h1-10H;/q+1;-1
InChIKeyAHQBDLMPMYMBKF-UHFFFAOYSA-N
MW344.51 g/mol
LogP3.50
Rot. Bonds2

About 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate

5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate (PubChem CID 11013369) has the molecular formula C13H10BClF4N4 and a molecular weight of 344.51 g/mol. Its IUPAC name is 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
PubChem CID11013369
Molecular FormulaC13H10BClF4N4
Molecular Weight344.51 g/mol
Exact Mass344.06
IUPAC Name5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
SMILESClc1nn(-c2ccccc2)n[n+]1-c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C13H10ClN4.BF4/c14-13-15-18(12-9-5-2-6-10-12)16-17(13)11-7-3-1-4-8-11;2-1(3,4)5/h1-10H;/q+1;-1
InChIKeyAHQBDLMPMYMBKF-UHFFFAOYSA-N
XLogP3.50
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-diphenyl-5-pyrrolidin-1-yltetrazol-1-ium
CID 10499916
(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane
CID 11801450
1,2-bis(1,3-diphenyltetrazol-1-ium-5-yl)-1-methylhydrazine
CID 10769443
N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide
CID 74031936
CID 123837529
CID 123837529
3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate
CID 10731440
1-(1-phenacyl-3-phenyltetrazol-1-ium-5-yl)propan-2-one tetrafluoroborate
CID 10645110
4-(4-benzyltriazol-2-yl)-1-phenylpyridin-1-ium tetrafluoroborate
CID 175937487
1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
CID 87327223
3-methyl-5-methylsulfanyl-1-phenyltetrazol-1-ium
CID 13443963
1-(3-chlorophenyl)-3-phenylpyrazole
CID 170994248
CID 51050607
CID 51050607

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate?
The IUPAC name of 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate (CID 11013369) is 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate.
What is the SMILES notation for 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate?
The canonical SMILES for 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate is Clc1nn(-c2ccccc2)n[n+]1-c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate?
The InChIKey is AHQBDLMPMYMBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN4.BF4/c14-13-15-18(12-9-5-2-6-10-12)16-17(13)11-7-3-1-4-8-11;2-1(3,4)5/h1-10H;/q+1;-1.
What are the key properties of 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate?
5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate has a molecular weight of 344.51 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate is sourced from PubChem (CID 11013369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).