2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid

C20H17N5O4 — CID 86161614

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid
SMILESO=C(O)CCC(=NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C20H17N5O4/c26-16(27)12-11-15(19(28)29)22-24-20-21-17(13-7-3-1-4-8-13)18(23-25-20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,26,27)(H,28,29)(H,21,24,25)
InChIKeyLFLJPTDRPZKRRE-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.92
Rot. Bonds8

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid (PubChem CID 86161614) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid
PubChem CID86161614
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid
SMILESO=C(O)CCC(=NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C20H17N5O4/c26-16(27)12-11-15(19(28)29)22-24-20-21-17(13-7-3-1-4-8-13)18(23-25-20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,26,27)(H,28,29)(H,21,24,25)
InChIKeyLFLJPTDRPZKRRE-UHFFFAOYSA-N
XLogP2.92
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid (CID 86161614) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid is O=C(O)CCC(=NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid?
The InChIKey is LFLJPTDRPZKRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c26-16(27)12-11-15(19(28)29)22-24-20-21-17(13-7-3-1-4-8-13)18(23-25-20)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,26,27)(H,28,29)(H,21,24,25).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid has a molecular weight of 391.39 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)hydrazinylidene]pentanedioic acid is sourced from PubChem (CID 86161614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).