3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide

C14H11IN6 — CID 73212877

IUPAC3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide
SMILESC[n+]1cccc(-c2nnn(-c3cccc(C#N)c3)n2)c1.[I-]
InChIInChI=1S/C14H11N6.HI/c1-19-7-3-5-12(10-19)14-16-18-20(17-14)13-6-2-4-11(8-13)9-15;/h2-8,10H,1H3;1H/q+1;/p-1
InChIKeyXFMZCKNNAYPQBX-UHFFFAOYSA-M
MW390.19 g/mol
LogP-1.97
Rot. Bonds2

About 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide

3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide (PubChem CID 73212877) has the molecular formula C14H11IN6 and a molecular weight of 390.19 g/mol. Its IUPAC name is 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide.

Molecular Properties

Compound Name3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide
PubChem CID73212877
Molecular FormulaC14H11IN6
Molecular Weight390.19 g/mol
Exact Mass390.01
IUPAC Name3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide
SMILESC[n+]1cccc(-c2nnn(-c3cccc(C#N)c3)n2)c1.[I-]
InChIInChI=1S/C14H11N6.HI/c1-19-7-3-5-12(10-19)14-16-18-20(17-14)13-6-2-4-11(8-13)9-15;/h2-8,10H,1H3;1H/q+1;/p-1
InChIKeyXFMZCKNNAYPQBX-UHFFFAOYSA-M
XLogP-1.97
TPSA71.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-(5-phenyltetrazol-2-yl)benzonitrile
CID 72660942
3-(5-quinolin-2-yltetrazol-2-yl)benzonitrile
CID 23158336
4-[5-(3-fluorophenyl)tetrazol-2-yl]-3-nitrobenzonitrile
CID 18199976
3-[1-(3-cyanophenyl)triazol-4-yl]benzonitrile
CID 44626496
(2R)-2-[2-(3-cyanophenyl)tetrazol-5-yl]pyrrolidine-1-carbothioic S-acid
CID 141188437
N-[[3-(5-phenyltetrazol-2-yl)phenyl]methyl]ethanamine
CID 63943078
3-[2-(3-bromophenyl)tetrazol-5-yl]pyridine
CID 73213040
3-[5-[1-(2-methylbutanoyl)piperidin-2-yl]tetrazol-2-yl]benzonitrile
CID 70315288
3-(3-pyridin-3-yl-1,2,4-triazol-1-yl)benzonitrile
CID 73212875
3-(3-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)benzonitrile
CID 105481976
3-[1-(3-methylphenyl)triazol-4-yl]benzonitrile
CID 122190595
4-(5-methyltetrazol-2-yl)benzonitrile
CID 129139556

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide?
The IUPAC name of 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide (CID 73212877) is 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide.
What is the SMILES notation for 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide?
The canonical SMILES for 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide is C[n+]1cccc(-c2nnn(-c3cccc(C#N)c3)n2)c1.[I-].
What is the InChIKey of 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide?
The InChIKey is XFMZCKNNAYPQBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H11N6.HI/c1-19-7-3-5-12(10-19)14-16-18-20(17-14)13-6-2-4-11(8-13)9-15;/h2-8,10H,1H3;1H/q+1;/p-1.
What are the key properties of 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide?
3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide has a molecular weight of 390.19 g/mol, XLogP of -1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methylpyridin-1-ium-3-yl)tetrazol-2-yl]benzonitrile iodide is sourced from PubChem (CID 73212877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).