4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine

C22H19N8+ — CID 150313235

IUPAC4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
SMILESc1cc(N[n+]2ccc(-n3nnc4ccccc43)cc2)cc(-c2nncn2C2CC2)c1
InChIInChI=1S/C22H19N8/c1-2-7-21-20(6-1)24-27-30(21)19-10-12-28(13-11-19)26-17-5-3-4-16(14-17)22-25-23-15-29(22)18-8-9-18/h1-7,10-15,18,26H,8-9H2/q+1
InChIKeyGMBJWHQWTGULRR-UHFFFAOYSA-N
MW395.45 g/mol
LogP3.18
Rot. Bonds5

About 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine

4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine (PubChem CID 150313235) has the molecular formula C22H19N8+ and a molecular weight of 395.45 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
PubChem CID150313235
Molecular FormulaC22H19N8+
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
SMILESc1cc(N[n+]2ccc(-n3nnc4ccccc43)cc2)cc(-c2nncn2C2CC2)c1
InChIInChI=1S/C22H19N8/c1-2-7-21-20(6-1)24-27-30(21)19-10-12-28(13-11-19)26-17-5-3-4-16(14-17)22-25-23-15-29(22)18-8-9-18/h1-7,10-15,18,26H,8-9H2/q+1
InChIKeyGMBJWHQWTGULRR-UHFFFAOYSA-N
XLogP3.18
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine with MolForge

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Related Compounds

4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58102924
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine
CID 151538540
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-phenylpyridin-2-amine
CID 150771681
3-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[(4-phenyl-2-pyridinyl)methyl]aniline
CID 163816711
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine
CID 150484087
4-cyclopropyl-3-(3,4-dimethylphenyl)-1,2,4-triazole
CID 115394164
4-(3-methylimidazol-4-yl)-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
CID 150286623
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-[(2S)-3-methylbutan-2-yl]-1,2,4-triazol-3-yl]phenyl]pyridin-1-ium-1-amine
CID 172739870
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
CID 135365529
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-pyridin-3-ylpyridine-2-carboxamide
CID 58102999
4-(2-anilino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 66900294
4-(6-tert-butyl-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58103028

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
The IUPAC name of 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine (CID 150313235) is 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
The canonical SMILES for 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine is c1cc(N[n+]2ccc(-n3nnc4ccccc43)cc2)cc(-c2nncn2C2CC2)c1.
What is the InChIKey of 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
The InChIKey is GMBJWHQWTGULRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N8/c1-2-7-21-20(6-1)24-27-30(21)19-10-12-28(13-11-19)26-17-5-3-4-16(14-17)22-25-23-15-29(22)18-8-9-18/h1-7,10-15,18,26H,8-9H2/q+1.
What are the key properties of 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine?
4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine has a molecular weight of 395.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine is sourced from PubChem (CID 150313235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).