2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone

C10H11N4O+ — CID 774934

IUPAC2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone
SMILESN[n+]1cnn(CC(=O)c2ccccc2)c1
InChIInChI=1S/C10H11N4O/c11-13-7-12-14(8-13)6-10(15)9-4-2-1-3-5-9/h1-5,7-8H,6,11H2/q+1
InChIKeyGCPOUIZZAOLTHU-UHFFFAOYSA-N
MW203.23 g/mol
LogP-0.23
Rot. Bonds3

About 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone

2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone (PubChem CID 774934) has the molecular formula C10H11N4O+ and a molecular weight of 203.23 g/mol. Its IUPAC name is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone
PubChem CID774934
Molecular FormulaC10H11N4O+
Molecular Weight203.23 g/mol
Exact Mass203.09
IUPAC Name2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone
SMILESN[n+]1cnn(CC(=O)c2ccccc2)c1
InChIInChI=1S/C10H11N4O/c11-13-7-12-14(8-13)6-10(15)9-4-2-1-3-5-9/h1-5,7-8H,6,11H2/q+1
InChIKeyGCPOUIZZAOLTHU-UHFFFAOYSA-N
XLogP-0.23
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide
CID 46185139
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide
CID 135121725
2-(3-phenacyl-2H-benzotriazol-2-ium-1-yl)-1-phenylethanone
CID 3517938
1-phenyl-2-(1,2,4-triazol-4-yl)ethanone
CID 15459293
2-phenacylpyridazin-3-one
CID 62851024
2-phenacylphthalazin-1-one
CID 60774188
1-phenyl-2-(3-sulfanylazetidin-1-yl)ethanone
CID 18792641
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
N-(1-butyl-1,2,4-triazol-4-ium-4-yl)benzamide
CID 574178
4-chloro-2-phenacylpyridazin-3-one
CID 150825470

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone?
The IUPAC name of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone (CID 774934) is 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone is N[n+]1cnn(CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone?
The InChIKey is GCPOUIZZAOLTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N4O/c11-13-7-12-14(8-13)6-10(15)9-4-2-1-3-5-9/h1-5,7-8H,6,11H2/q+1.
What are the key properties of 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone?
2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone has a molecular weight of 203.23 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone is sourced from PubChem (CID 774934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).