potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate

C15H14KN5O6 — CID 18739569

IUPACpotassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate
SMILESCOOCC(C#N)C(C(=O)[O-])c1nc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1.[K+]
InChIInChI=1S/C15H15N5O6.K/c1-8-3-4-9(5-11(8)20(23)24)13-17-14(19-18-13)12(15(21)22)10(6-16)7-26-25-2;/h3-5,10,12H,7H2,1-2H3,(H,21,22)(H,17,18,19);/q;+1/p-1
InChIKeyRWJDDGOPAQLWKB-UHFFFAOYSA-M
MW399.40 g/mol
LogP-2.76
Rot. Bonds8

About potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate

potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate (PubChem CID 18739569) has the molecular formula C15H14KN5O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate.

Molecular Properties

Compound Namepotassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate
PubChem CID18739569
Molecular FormulaC15H14KN5O6
Molecular Weight399.40 g/mol
Exact Mass399.06
IUPAC Namepotassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate
SMILESCOOCC(C#N)C(C(=O)[O-])c1nc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1.[K+]
InChIInChI=1S/C15H15N5O6.K/c1-8-3-4-9(5-11(8)20(23)24)13-17-14(19-18-13)12(15(21)22)10(6-16)7-26-25-2;/h3-5,10,12H,7H2,1-2H3,(H,21,22)(H,17,18,19);/q;+1/p-1
InChIKeyRWJDDGOPAQLWKB-UHFFFAOYSA-M
XLogP-2.76
TPSA167.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-(2,4,6-trimethylcyclohexyl) 2-cyano-3-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]butanedioate
CID 20751841
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
CID 113366463
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
CID 61311443
4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902647
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
methyl 2-(4-methyl-3-nitrophenyl)pyrimidine-4-carboxylate
CID 143824946
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
2-ethyl-6-(4-methyl-3-nitrophenyl)pyridine-3-carboxylic acid
CID 116532972

Frequently Asked Questions

What is the IUPAC name of potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate?
The IUPAC name of potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate (CID 18739569) is potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate.
What is the SMILES notation for potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate?
The canonical SMILES for potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate is COOCC(C#N)C(C(=O)[O-])c1nc(-c2ccc(C)c([N+](=O)[O-])c2)n[nH]1.[K+].
What is the InChIKey of potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate?
The InChIKey is RWJDDGOPAQLWKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15N5O6.K/c1-8-3-4-9(5-11(8)20(23)24)13-17-14(19-18-13)12(15(21)22)10(6-16)7-26-25-2;/h3-5,10,12H,7H2,1-2H3,(H,21,22)(H,17,18,19);/q;+1/p-1.
What are the key properties of potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate?
potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate has a molecular weight of 399.40 g/mol, XLogP of -2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-cyano-2-[3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-methylperoxybutanoate is sourced from PubChem (CID 18739569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).