1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde

C9H7N4O3- — CID 163158138

IUPAC1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(N([O-])O)cc2)nn1
InChIInChI=1S/C9H7N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6,15H/q-1
InChIKeySSKYQXAKXANQLS-UHFFFAOYSA-N
MW219.18 g/mol
LogP0.77
Rot. Bonds3

About 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde

1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde (PubChem CID 163158138) has the molecular formula C9H7N4O3- and a molecular weight of 219.18 g/mol. Its IUPAC name is 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde
PubChem CID163158138
Molecular FormulaC9H7N4O3-
Molecular Weight219.18 g/mol
Exact Mass219.05
IUPAC Name1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(N([O-])O)cc2)nn1
InChIInChI=1S/C9H7N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6,15H/q-1
InChIKeySSKYQXAKXANQLS-UHFFFAOYSA-N
XLogP0.77
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)triazole-4-carbaldehyde
CID 84661862
1-[4-(diethylamino)phenyl]triazole-4-carbaldehyde
CID 162427091
4-(4-formyltriazol-1-yl)benzoic acid
CID 87756439
1-phenyltriazole-4-carbaldehyde;prop-1-ene
CID 174935939
1-(4-propylphenyl)triazole-4-carbaldehyde
CID 66215014
1-(3,4-difluorophenyl)triazole-4-carbaldehyde
CID 66215414
1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde
CID 104781894
1-[1-[4-[hydroxy(oxido)amino]phenyl]-5-methyltriazol-4-yl]ethanone
CID 163168044
(E)-3-[1-(4-methylphenyl)triazol-4-yl]prop-2-enal
CID 12629556
1-(2-aminophenyl)triazole-4-carbaldehyde
CID 117167787
1-(2-hydroxybutyl)triazole-4-carbaldehyde
CID 66216382
1-phenyl-3-(1-phenyltriazol-4-yl)prop-2-en-1-one
CID 2748661

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde (CID 163158138) is 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde is O=Cc1cn(-c2ccc(N([O-])O)cc2)nn1.
What is the InChIKey of 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde?
The InChIKey is SSKYQXAKXANQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N4O3/c14-6-7-5-12(11-10-7)8-1-3-9(4-2-8)13(15)16/h1-6,15H/q-1.
What are the key properties of 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde?
1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde has a molecular weight of 219.18 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(oxido)amino]phenyl]triazole-4-carbaldehyde is sourced from PubChem (CID 163158138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).