1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine

C12H12N5+ — CID 3711305

IUPAC1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine
SMILESNc1cccc[n+]1Cn1nnc2ccccc21
InChIInChI=1S/C12H11N5/c13-12-7-3-4-8-16(12)9-17-11-6-2-1-5-10(11)14-15-17/h1-8,13H,9H2/p+1
InChIKeyPXZMIGGOZSPCSV-UHFFFAOYSA-O
MW226.26 g/mol
LogP0.81
Rot. Bonds2

About 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine

1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine (PubChem CID 3711305) has the molecular formula C12H12N5+ and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine.

Molecular Properties

Compound Name1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine
PubChem CID3711305
Molecular FormulaC12H12N5+
Molecular Weight226.26 g/mol
Exact Mass226.11
IUPAC Name1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine
SMILESNc1cccc[n+]1Cn1nnc2ccccc21
InChIInChI=1S/C12H11N5/c13-12-7-3-4-8-16(12)9-17-11-6-2-1-5-10(11)14-15-17/h1-8,13H,9H2/p+1
InChIKeyPXZMIGGOZSPCSV-UHFFFAOYSA-O
XLogP0.81
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-1-ylmethyl)isoquinolin-2-ium
CID 3715248
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(3-chloropropyl)benzotriazole
CID 5243938
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
4-(benzotriazol-1-ylmethyl)-1,3-thiazol-2-amine
CID 3464456
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
3-(benzotriazol-1-yl)-2-methylpropan-1-amine
CID 62448363
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
1-[(E)-3-chloroprop-2-enyl]benzotriazole
CID 6037442

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine?
The IUPAC name of 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine (CID 3711305) is 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine.
What is the SMILES notation for 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine?
The canonical SMILES for 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine is Nc1cccc[n+]1Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine?
The InChIKey is PXZMIGGOZSPCSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N5/c13-12-7-3-4-8-16(12)9-17-11-6-2-1-5-10(11)14-15-17/h1-8,13H,9H2/p+1.
What are the key properties of 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine?
1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine has a molecular weight of 226.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-ylmethyl)pyridin-1-ium-2-amine is sourced from PubChem (CID 3711305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).