N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride

C11H13ClN4O — CID 134989687

IUPACN-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride
SMILESCC(=O)Nc1c[n+](C)nn1-c1ccccc1.[Cl-]
InChIInChI=1S/C11H12N4O.ClH/c1-9(16)12-11-8-14(2)13-15(11)10-6-4-3-5-7-10;/h3-8H,1-2H3;1H
InChIKeyDVANEPYBHMMIEM-UHFFFAOYSA-N
MW252.71 g/mol
LogP-2.34
Rot. Bonds2

About N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride

N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride (PubChem CID 134989687) has the molecular formula C11H13ClN4O and a molecular weight of 252.71 g/mol. Its IUPAC name is N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride.

Molecular Properties

Compound NameN-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride
PubChem CID134989687
Molecular FormulaC11H13ClN4O
Molecular Weight252.71 g/mol
Exact Mass252.08
IUPAC NameN-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride
SMILESCC(=O)Nc1c[n+](C)nn1-c1ccccc1.[Cl-]
InChIInChI=1S/C11H12N4O.ClH/c1-9(16)12-11-8-14(2)13-15(11)10-6-4-3-5-7-10;/h3-8H,1-2H3;1H
InChIKeyDVANEPYBHMMIEM-UHFFFAOYSA-N
XLogP-2.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 5-2.34
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-phenyltriazol-1-ium-4-yl)acetamide chloride?
The IUPAC name of N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride (CID 134989687) is N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride.
What is the SMILES notation for N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride?
The canonical SMILES for N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride is CC(=O)Nc1c[n+](C)nn1-c1ccccc1.[Cl-].
What is the InChIKey of N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride?
The InChIKey is DVANEPYBHMMIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O.ClH/c1-9(16)12-11-8-14(2)13-15(11)10-6-4-3-5-7-10;/h3-8H,1-2H3;1H.
What are the key properties of N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride?
N-(1-methyl-3-phenyltriazol-1-ium-4-yl)acetamide chloride has a molecular weight of 252.71 g/mol, XLogP of -2.34, 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-phenyltriazol-1-ium-4-yl)acetamide chloride is sourced from PubChem (CID 134989687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).