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

C25H22N7+ — CID 151538540

IUPACN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine
SMILESc1ccc(-c2cn(-c3cc[n+](Nc4cccc(-c5nncn5C5CC5)c4)cc3)cn2)cc1
InChIInChI=1S/C25H22N7/c1-2-5-19(6-3-1)24-16-30(17-26-24)22-11-13-31(14-12-22)29-21-8-4-7-20(15-21)25-28-27-18-32(25)23-9-10-23/h1-8,11-18,23,29H,9-10H2/q+1
InChIKeyPXZDWUZXFKGYJK-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.30
Rot. Bonds6

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

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine (PubChem CID 151538540) has the molecular formula C25H22N7+ and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine.

Molecular Properties

Compound NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine
PubChem CID151538540
Molecular FormulaC25H22N7+
Molecular Weight420.50 g/mol
Exact Mass420.19
IUPAC NameN-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine
SMILESc1ccc(-c2cn(-c3cc[n+](Nc4cccc(-c5nncn5C5CC5)c4)cc3)cn2)cc1
InChIInChI=1S/C25H22N7/c1-2-5-19(6-3-1)24-16-30(17-26-24)22-11-13-31(14-12-22)29-21-8-4-7-20(15-21)25-28-27-18-32(25)23-9-10-23/h1-8,11-18,23,29H,9-10H2/q+1
InChIKeyPXZDWUZXFKGYJK-UHFFFAOYSA-N
XLogP4.30
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

4-(benzotriazol-1-yl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium-1-amine
CID 150313235
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
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
6-(4-cyclopropyl-1,2,4-triazol-3-yl)-N-[4-[4-(1,1,2,2,2-pentafluoroethyl)imidazol-1-yl]pyridin-1-ium-1-yl]pyridin-2-amine
CID 151486137
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)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium
CID 150324259
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
CID 135365529
4-(2-anilino-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 66900294
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-pyridin-3-ylpyridine-2-carboxamide
CID 58102999
3-[3-(4-cyclopropylimidazol-1-yl)phenyl]-5-(4-cyclopropyl-1,2,4-triazol-3-yl)-1H-indazole
CID 164621066

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine?
The IUPAC name of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine (CID 151538540) is N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine.
What is the SMILES notation for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine?
The canonical SMILES for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine is c1ccc(-c2cn(-c3cc[n+](Nc4cccc(-c5nncn5C5CC5)c4)cc3)cn2)cc1.
What is the InChIKey of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine?
The InChIKey is PXZDWUZXFKGYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N7/c1-2-5-19(6-3-1)24-16-30(17-26-24)22-11-13-31(14-12-22)29-21-8-4-7-20(15-21)25-28-27-18-32(25)23-9-10-23/h1-8,11-18,23,29H,9-10H2/q+1.
What are the key properties of N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine?
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine has a molecular weight of 420.50 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine is sourced from PubChem (CID 151538540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).