2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone

C10H10ClN4O2+ — CID 24936212

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1
InChIInChI=1S/C10H9ClN4O2/c11-7-1-2-8(9(16)3-7)10(17)4-15-6-14(12)5-13-15/h1-3,5-6H,4,12H2/p+1
InChIKeyLEWIIDRXJVBGOD-UHFFFAOYSA-O
MW253.67 g/mol
LogP0.13
Rot. Bonds3

About 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone

2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone (PubChem CID 24936212) has the molecular formula C10H10ClN4O2+ and a molecular weight of 253.67 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone
PubChem CID24936212
Molecular FormulaC10H10ClN4O2+
Molecular Weight253.67 g/mol
Exact Mass253.05
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone
SMILESN[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1
InChIInChI=1S/C10H9ClN4O2/c11-7-1-2-8(9(16)3-7)10(17)4-15-6-14(12)5-13-15/h1-3,5-6H,4,12H2/p+1
InChIKeyLEWIIDRXJVBGOD-UHFFFAOYSA-O
XLogP0.13
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.67
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone (CID 24936212) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone is N[n+]1cnn(CC(=O)c2ccc(Cl)cc2O)c1.
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone?
The InChIKey is LEWIIDRXJVBGOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H9ClN4O2/c11-7-1-2-8(9(16)3-7)10(17)4-15-6-14(12)5-13-15/h1-3,5-6H,4,12H2/p+1.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone has a molecular weight of 253.67 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-(4-chloro-2-hydroxyphenyl)ethanone is sourced from PubChem (CID 24936212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).