1,2,4-triazole-1-carboperoxoic acid

C3H3N3O3 — CID 101006076

IUPAC1,2,4-triazole-1-carboperoxoic acid
SMILESO=C(OO)n1cncn1
InChIInChI=1S/C3H3N3O3/c7-3(9-8)6-2-4-1-5-6/h1-2,8H
InChIKeyYIWIUHRFOAHRNE-UHFFFAOYSA-N
MW129.08 g/mol
LogP-0.26
Rot. Bonds

About 1,2,4-triazole-1-carboperoxoic acid

1,2,4-triazole-1-carboperoxoic acid (PubChem CID 101006076) has the molecular formula C3H3N3O3 and a molecular weight of 129.08 g/mol. Its IUPAC name is 1,2,4-triazole-1-carboperoxoic acid.

Molecular Properties

Compound Name1,2,4-triazole-1-carboperoxoic acid
PubChem CID101006076
Molecular FormulaC3H3N3O3
Molecular Weight129.08 g/mol
Exact Mass129.02
IUPAC Name1,2,4-triazole-1-carboperoxoic acid
SMILESO=C(OO)n1cncn1
InChIInChI=1S/C3H3N3O3/c7-3(9-8)6-2-4-1-5-6/h1-2,8H
InChIKeyYIWIUHRFOAHRNE-UHFFFAOYSA-N
XLogP-0.26
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.08
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl(1,2,4-triazol-1-yl)methanone
CID 14362058
16-methylheptadecyl 1,2,4-triazole-1-carboxylate
CID 19788764
4-methyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54498437
N-(1-hydroxyethyl)-1,2,4-triazole-1-carboxamide
CID 57081414
(4-methoxyphenyl)-(1,2,4-triazol-1-yl)methanone
CID 694174
4,4,6-trimethyltetradecan-3-yl 1,2,4-triazole-1-carboxylate
CID 67883523
3-[2,2-dichloro-1-(1,2,4-triazol-1-yl)ethenyl]pentane-2,4-dione
CID 13292243
1-(1,2,4-triazol-1-yl)octadecan-1-one
CID 550756
tert-butyl (NE)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate
CID 82018797
[3-bromo-5-(trifluoromethyl)-1,2,4-triazol-1-yl]-(1,2,4-triazol-1-yl)methanone
CID 69385740
(3-methylphenyl)-(1,2,4-triazol-1-yl)methanone
CID 172733001
(3-bromo-5-chloro-1,2,4-triazol-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 69381711

Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazole-1-carboperoxoic acid?
The IUPAC name of 1,2,4-triazole-1-carboperoxoic acid (CID 101006076) is 1,2,4-triazole-1-carboperoxoic acid.
What is the SMILES notation for 1,2,4-triazole-1-carboperoxoic acid?
The canonical SMILES for 1,2,4-triazole-1-carboperoxoic acid is O=C(OO)n1cncn1.
What is the InChIKey of 1,2,4-triazole-1-carboperoxoic acid?
The InChIKey is YIWIUHRFOAHRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O3/c7-3(9-8)6-2-4-1-5-6/h1-2,8H.
What are the key properties of 1,2,4-triazole-1-carboperoxoic acid?
1,2,4-triazole-1-carboperoxoic acid has a molecular weight of 129.08 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazole-1-carboperoxoic acid is sourced from PubChem (CID 101006076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).