4-(1-methyltriazol-4-yl)butaneperoxoic acid

C7H11N3O3 — CID 177359590

IUPAC4-(1-methyltriazol-4-yl)butaneperoxoic acid
SMILESCn1cc(CCCC(=O)OO)nn1
InChIInChI=1S/C7H11N3O3/c1-10-5-6(8-9-10)3-2-4-7(11)13-12/h5,12H,2-4H2,1H3
InChIKeyKOBNMSMUQZNTCI-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.15
Rot. Bonds4

About 4-(1-methyltriazol-4-yl)butaneperoxoic acid

4-(1-methyltriazol-4-yl)butaneperoxoic acid (PubChem CID 177359590) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 4-(1-methyltriazol-4-yl)butaneperoxoic acid.

Molecular Properties

Compound Name4-(1-methyltriazol-4-yl)butaneperoxoic acid
PubChem CID177359590
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name4-(1-methyltriazol-4-yl)butaneperoxoic acid
SMILESCn1cc(CCCC(=O)OO)nn1
InChIInChI=1S/C7H11N3O3/c1-10-5-6(8-9-10)3-2-4-7(11)13-12/h5,12H,2-4H2,1H3
InChIKeyKOBNMSMUQZNTCI-UHFFFAOYSA-N
XLogP0.15
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.15
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

3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
4-(3-bromopropyl)-1-methyltriazole
CID 107053634
methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate
CID 107054457
2-methyl-4-(1-methyltriazol-4-yl)butanoic acid
CID 107058965
4-butyl-1-methyltriazole;methane;1-methyl-4-propyltriazole
CID 158259702
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
1-methyl-4-pent-4-ynyltriazole
CID 58281228
ethane;1-methyl-4-propyltriazole
CID 168923376
2-aminoethyl 4-(1-methyltriazol-4-yl)butyl hydrogen phosphate
CID 172570739
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
4-(1-methyltriazol-4-yl)butan-2-amine
CID 107044565

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyltriazol-4-yl)butaneperoxoic acid?
The IUPAC name of 4-(1-methyltriazol-4-yl)butaneperoxoic acid (CID 177359590) is 4-(1-methyltriazol-4-yl)butaneperoxoic acid.
What is the SMILES notation for 4-(1-methyltriazol-4-yl)butaneperoxoic acid?
The canonical SMILES for 4-(1-methyltriazol-4-yl)butaneperoxoic acid is Cn1cc(CCCC(=O)OO)nn1.
What is the InChIKey of 4-(1-methyltriazol-4-yl)butaneperoxoic acid?
The InChIKey is KOBNMSMUQZNTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-10-5-6(8-9-10)3-2-4-7(11)13-12/h5,12H,2-4H2,1H3.
What are the key properties of 4-(1-methyltriazol-4-yl)butaneperoxoic acid?
4-(1-methyltriazol-4-yl)butaneperoxoic acid has a molecular weight of 185.18 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyltriazol-4-yl)butaneperoxoic acid is sourced from PubChem (CID 177359590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).