methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide

C16H14ClIN4O2 — CID 171321064

IUPACmethyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide
SMILESCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C16H14ClN4O2.HI/c1-20-9-7-11(8-10-20)15-14(16(22)23-2)18-19-21(15)13-5-3-12(17)4-6-13;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyRBFZCLRMMNHPNB-UHFFFAOYSA-M
MW456.67 g/mol
LogP-0.80
Rot. Bonds3

About methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide

methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide (PubChem CID 171321064) has the molecular formula C16H14ClIN4O2 and a molecular weight of 456.67 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide
PubChem CID171321064
Molecular FormulaC16H14ClIN4O2
Molecular Weight456.67 g/mol
Exact Mass455.99
IUPAC Namemethyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide
SMILESCOC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1cc[n+](C)cc1.[I-]
InChIInChI=1S/C16H14ClN4O2.HI/c1-20-9-7-11(8-10-20)15-14(16(22)23-2)18-19-21(15)13-5-3-12(17)4-6-13;/h3-10H,1-2H3;1H/q+1;/p-1
InChIKeyRBFZCLRMMNHPNB-UHFFFAOYSA-M
XLogP-0.80
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.67
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide?
The IUPAC name of methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide (CID 171321064) is methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide?
The canonical SMILES for methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide is COC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1cc[n+](C)cc1.[I-].
What is the InChIKey of methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide?
The InChIKey is RBFZCLRMMNHPNB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClN4O2.HI/c1-20-9-7-11(8-10-20)15-14(16(22)23-2)18-19-21(15)13-5-3-12(17)4-6-13;/h3-10H,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide?
methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide has a molecular weight of 456.67 g/mol, XLogP of -0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-5-(1-methylpyridin-1-ium-4-yl)triazole-4-carboxylate iodide is sourced from PubChem (CID 171321064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).