1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone

C11H11N4O3- — CID 163168044

IUPAC1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(N([O-])O)cc2)c1C
InChIInChI=1S/C11H11N4O3/c1-7-11(8(2)16)12-13-14(7)9-3-5-10(6-4-9)15(17)18/h3-6,17H,1-2H3/q-1
InChIKeyILKDVPACXNAMBE-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.47
Rot. Bonds3

About 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone

1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone (PubChem CID 163168044) has the molecular formula C11H11N4O3- and a molecular weight of 247.23 g/mol. Its IUPAC name is 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
PubChem CID163168044
Molecular FormulaC11H11N4O3-
Molecular Weight247.23 g/mol
Exact Mass247.08
IUPAC Name1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2ccc(N([O-])O)cc2)c1C
InChIInChI=1S/C11H11N4O3/c1-7-11(8(2)16)12-13-14(7)9-3-5-10(6-4-9)15(17)18/h3-6,17H,1-2H3/q-1
InChIKeyILKDVPACXNAMBE-UHFFFAOYSA-N
XLogP1.47
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484
1-[1-(3-fluoro-4-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671075
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
tert-butyl 1-[4-[hydroxy(oxido)amino]phenyl]-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 163173702
5-(4-acetyl-5-methyltriazol-1-yl)-2-hydroxybenzoic acid
CID 82201506
5-(4-acetyl-5-methyltriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 82201487
1-[1-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]ethanone
CID 61227471
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
1-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671062
N-acetyl-N-[4-(5-methyl-4-phenyltriazol-1-yl)phenyl]acetamide
CID 13162125
4-(5-methyl-4-propanoyltriazol-1-yl)benzenesulfonamide
CID 171353418

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone (CID 163168044) is 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2ccc(N([O-])O)cc2)c1C.
What is the InChIKey of 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone?
The InChIKey is ILKDVPACXNAMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N4O3/c1-7-11(8(2)16)12-13-14(7)9-3-5-10(6-4-9)15(17)18/h3-6,17H,1-2H3/q-1.
What are the key properties of 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone?
1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone has a molecular weight of 247.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 163168044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).