3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate

C16H16N4O — CID 10731440

IUPAC3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate
SMILESCc1cc(C)c(-[n+]2nn(-c3ccccc3)nc2[O-])c(C)c1
InChIInChI=1S/C16H16N4O/c1-11-9-12(2)15(13(3)10-11)19-16(21)17-20(18-19)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyPNWBCLCXSSWGLI-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.54
Rot. Bonds2

About 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate

3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate (PubChem CID 10731440) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate.

Molecular Properties

Compound Name3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate
PubChem CID10731440
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate
SMILESCc1cc(C)c(-[n+]2nn(-c3ccccc3)nc2[O-])c(C)c1
InChIInChI=1S/C16H16N4O/c1-11-9-12(2)15(13(3)10-11)19-16(21)17-20(18-19)14-7-5-4-6-8-14/h4-10H,1-3H3
InChIKeyPNWBCLCXSSWGLI-UHFFFAOYSA-N
XLogP1.54
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.54
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

8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene
CID 135611816
5-methyl-1-phenyl-3-(2,4,6-trimethylphenyl)pyrazole
CID 71416942
2,6-dimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 168892681
2,4,6-trimethyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]benzamide
CID 167768905
5-chloro-1,3-diphenyltetrazol-1-ium tetrafluoroborate
CID 11013369
1,2-bis(1,3-diphenyltetrazol-1-ium-5-yl)-1-methylhydrazine
CID 10769443
1-phenyl-2,2,3,3-tetrakis(2,4,6-trimethylphenyl)azadisiliridine
CID 15632733
1,3-diphenyl-5-pyrrolidin-1-yltetrazol-1-ium
CID 10499916
2,6-dimethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 169409962
2-(benzotriazol-2-yl)-4,6-dimethylphenol
CID 90698610
(1,3-diphenyltetrazol-1-ium-5-yl)imino-triphenyl-λ5-phosphane
CID 11801450
(2,4-dimethylphenyl)-(2-phenyltriazol-4-yl)methanone
CID 105097956

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate?
The IUPAC name of 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate (CID 10731440) is 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate.
What is the SMILES notation for 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate?
The canonical SMILES for 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate is Cc1cc(C)c(-[n+]2nn(-c3ccccc3)nc2[O-])c(C)c1.
What is the InChIKey of 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate?
The InChIKey is PNWBCLCXSSWGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-11-9-12(2)15(13(3)10-11)19-16(21)17-20(18-19)14-7-5-4-6-8-14/h4-10H,1-3H3.
What are the key properties of 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate?
3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate has a molecular weight of 280.33 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2,4,6-trimethylphenyl)tetrazol-1-ium-5-olate is sourced from PubChem (CID 10731440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).