(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride

C22H17ClN4O — CID 20788358

IUPAC(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride
SMILESO=C(/C=C/[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H17N4O.ClH/c27-20(17-8-3-1-4-9-17)13-15-26-14-7-12-19(16-26)22-23-21(24-25-22)18-10-5-2-6-11-18;/h1-16H,(H,23,24,25);1H/q+1;/p-1/b15-13+;
InChIKeyWXOMDGJEVLNHBC-GVYCEHEKSA-M
MW388.86 g/mol
LogP0.78
Rot. Bonds5

About (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride

(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride (PubChem CID 20788358) has the molecular formula C22H17ClN4O and a molecular weight of 388.86 g/mol. Its IUPAC name is (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride.

Molecular Properties

Compound Name(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride
PubChem CID20788358
Molecular FormulaC22H17ClN4O
Molecular Weight388.86 g/mol
Exact Mass388.11
IUPAC Name(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride
SMILESO=C(/C=C/[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H17N4O.ClH/c27-20(17-8-3-1-4-9-17)13-15-26-14-7-12-19(16-26)22-23-21(24-25-22)18-10-5-2-6-11-18;/h1-16H,(H,23,24,25);1H/q+1;/p-1/b15-13+;
InChIKeyWXOMDGJEVLNHBC-GVYCEHEKSA-M
XLogP0.78
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one
CID 20788359
(E)-1-phenyl-3-pyridin-1-ium-1-ylprop-2-en-1-one
CID 6041695
3,5-diphenyl-1H-1,2,4-triazole;2H-triazole
CID 175519989
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
(E)-3-(3-benzylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)prop-2-en-1-one chloride
CID 18530217
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
3-(3-benzylpyridin-1-ium-1-yl)-1-(4-methylphenyl)prop-2-en-1-one chloride
CID 2775422
6-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoxaline
CID 62873862
4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)benzoic acid
CID 177307387
3,5-bis(5-phenyl-1H-1,2,4-triazol-3-yl)pyridine
CID 118529419
4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 61352383
ethane;2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 143481678

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride?
The IUPAC name of (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride (CID 20788358) is (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride.
What is the SMILES notation for (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride?
The canonical SMILES for (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride is O=C(/C=C/[n+]1cccc(-c2n[nH]c(-c3ccccc3)n2)c1)c1ccccc1.[Cl-].
What is the InChIKey of (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride?
The InChIKey is WXOMDGJEVLNHBC-GVYCEHEKSA-M. The full InChI is InChI=1S/C22H17N4O.ClH/c27-20(17-8-3-1-4-9-17)13-15-26-14-7-12-19(16-26)22-23-21(24-25-22)18-10-5-2-6-11-18;/h1-16H,(H,23,24,25);1H/q+1;/p-1/b15-13+;.
What are the key properties of (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride?
(E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride has a molecular weight of 388.86 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[3-(5-phenyl-1H-1,2,4-triazol-3-yl)pyridin-1-ium-1-yl]prop-2-en-1-one chloride is sourced from PubChem (CID 20788358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).