1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide

C16H20N10O3 — CID 23659052

IUPAC1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide
SMILESCc1cccc(-n2nc(C)n(CCn3nnc(C(=O)NN)c3C(=O)NN)c2=O)c1
InChIInChI=1S/C16H20N10O3/c1-9-4-3-5-11(8-9)26-16(29)24(10(2)22-26)6-7-25-13(15(28)20-18)12(21-23-25)14(27)19-17/h3-5,8H,6-7,17-18H2,1-2H3,(H,19,27)(H,20,28)
InChIKeyGDHNCDRLDJXLPJ-UHFFFAOYSA-N
MW400.40 g/mol
LogP-1.85
Rot. Bonds6

About 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide

1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide (PubChem CID 23659052) has the molecular formula C16H20N10O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide.

Molecular Properties

Compound Name1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide
PubChem CID23659052
Molecular FormulaC16H20N10O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC Name1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide
SMILESCc1cccc(-n2nc(C)n(CCn3nnc(C(=O)NN)c3C(=O)NN)c2=O)c1
InChIInChI=1S/C16H20N10O3/c1-9-4-3-5-11(8-9)26-16(29)24(10(2)22-26)6-7-25-13(15(28)20-18)12(21-23-25)14(27)19-17/h3-5,8H,6-7,17-18H2,1-2H3,(H,19,27)(H,20,28)
InChIKeyGDHNCDRLDJXLPJ-UHFFFAOYSA-N
XLogP-1.85
TPSA180.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 5-1.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide?
The IUPAC name of 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide (CID 23659052) is 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide.
What is the SMILES notation for 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide?
The canonical SMILES for 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide is Cc1cccc(-n2nc(C)n(CCn3nnc(C(=O)NN)c3C(=O)NN)c2=O)c1.
What is the InChIKey of 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide?
The InChIKey is GDHNCDRLDJXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N10O3/c1-9-4-3-5-11(8-9)26-16(29)24(10(2)22-26)6-7-25-13(15(28)20-18)12(21-23-25)14(27)19-17/h3-5,8H,6-7,17-18H2,1-2H3,(H,19,27)(H,20,28).
What are the key properties of 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide?
1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide has a molecular weight of 400.40 g/mol, XLogP of -1.85, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methyl-1-(3-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]ethyl]triazole-4,5-dicarbohydrazide is sourced from PubChem (CID 23659052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).