4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium

C25H21N6+ — CID 150324259

IUPAC4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium
SMILESc1ccc(-n2cnnc2-c2cccc(-[n+]3ccc(-n4cnc(C5CC5)c4)cc3)c2)cc1
InChIInChI=1S/C25H21N6/c1-2-6-22(7-3-1)31-18-27-28-25(31)20-5-4-8-23(15-20)29-13-11-21(12-14-29)30-16-24(26-17-30)19-9-10-19/h1-8,11-19H,9-10H2/q+1
InChIKeyGOHHFXZQFMBFTM-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.27
Rot. Bonds5

About 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium

4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium (PubChem CID 150324259) has the molecular formula C25H21N6+ and a molecular weight of 405.49 g/mol. Its IUPAC name is 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium
PubChem CID150324259
Molecular FormulaC25H21N6+
Molecular Weight405.49 g/mol
Exact Mass405.18
IUPAC Name4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium
SMILESc1ccc(-n2cnnc2-c2cccc(-[n+]3ccc(-n4cnc(C5CC5)c4)cc3)c2)cc1
InChIInChI=1S/C25H21N6/c1-2-6-22(7-3-1)31-18-27-28-25(31)20-5-4-8-23(15-20)29-13-11-21(12-14-29)30-16-24(26-17-30)19-9-10-19/h1-8,11-19H,9-10H2/q+1
InChIKeyGOHHFXZQFMBFTM-UHFFFAOYSA-N
XLogP4.27
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-(4-cyclopropylimidazol-1-yl)-2-methyl-1-[3-(4-pyridin-3-yl-1,2,4-triazol-3-yl)phenyl]-2H-pyridine
CID 151263212
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-(4-phenylimidazol-1-yl)pyridin-1-ium-1-amine
CID 151538540
3-[3-(4-cyclopropylimidazol-1-yl)phenyl]-5-(4-cyclopropyl-1,2,4-triazol-3-yl)-1H-indazole
CID 164621066
2-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)pyridine
CID 106754498
6-cyclopropyl-N-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]-3-pyridin-4-ylpyridine-2-carboxamide
CID 118450793
3-(4-cyclopropylimidazol-1-yl)-N-[5-(4-cyclopropyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzamide
CID 66628771
3-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115393413
3-(3,5-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115393385
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
CID 58102989
4-(4-cyclopropylimidazol-1-yl)-N-[3-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]phenyl]pyridine-2-carboxamide
CID 66851754

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium?
The IUPAC name of 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium (CID 150324259) is 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium.
What is the SMILES notation for 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium?
The canonical SMILES for 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium is c1ccc(-n2cnnc2-c2cccc(-[n+]3ccc(-n4cnc(C5CC5)c4)cc3)c2)cc1.
What is the InChIKey of 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium?
The InChIKey is GOHHFXZQFMBFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N6/c1-2-6-22(7-3-1)31-18-27-28-25(31)20-5-4-8-23(15-20)29-13-11-21(12-14-29)30-16-24(26-17-30)19-9-10-19/h1-8,11-19H,9-10H2/q+1.
What are the key properties of 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium?
4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium has a molecular weight of 405.49 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylimidazol-1-yl)-1-[3-(4-phenyl-1,2,4-triazol-3-yl)phenyl]pyridin-1-ium is sourced from PubChem (CID 150324259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).