N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride

C12H15ClN4O — CID 134989784

IUPACN-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride
SMILESCC(=O)Nc1c[n+](C)nn1-c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C12H14N4O.ClH/c1-9-4-6-11(7-5-9)16-12(13-10(2)17)8-15(3)14-16;/h4-8H,1-3H3;1H
InChIKeyODZIHWYYEZRKLZ-UHFFFAOYSA-N
MW266.73 g/mol
LogP-2.03
Rot. Bonds2

About N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride

N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride (PubChem CID 134989784) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride.

Molecular Properties

Compound NameN-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride
PubChem CID134989784
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC NameN-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride
SMILESCC(=O)Nc1c[n+](C)nn1-c1ccc(C)cc1.[Cl-]
InChIInChI=1S/C12H14N4O.ClH/c1-9-4-6-11(7-5-9)16-12(13-10(2)17)8-15(3)14-16;/h4-8H,1-3H3;1H
InChIKeyODZIHWYYEZRKLZ-UHFFFAOYSA-N
XLogP-2.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride?
The IUPAC name of N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride (CID 134989784) is N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride.
What is the SMILES notation for N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride?
The canonical SMILES for N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride is CC(=O)Nc1c[n+](C)nn1-c1ccc(C)cc1.[Cl-].
What is the InChIKey of N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride?
The InChIKey is ODZIHWYYEZRKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O.ClH/c1-9-4-6-11(7-5-9)16-12(13-10(2)17)8-15(3)14-16;/h4-8H,1-3H3;1H.
What are the key properties of N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride?
N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride has a molecular weight of 266.73 g/mol, XLogP of -2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-3-(4-methylphenyl)triazol-1-ium-4-yl]acetamide chloride is sourced from PubChem (CID 134989784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).