4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid

C20H17N7O4 — CID 45142933

IUPAC4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid
SMILESCc1nnc(N/N=C/c2ccc(C(=O)O)cc2)nc1N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17N7O4/c1-12-17(25-21-10-13-2-6-15(7-3-13)18(28)29)23-20(27-24-12)26-22-11-14-4-8-16(9-5-14)19(30)31/h2-11H,1H3,(H,28,29)(H,30,31)(H2,23,25,26,27)/b21-10+,22-11+
InChIKeyWEBLGHPNKRKUAJ-OIEABDAFSA-N
MW419.40 g/mol
LogP2.47
Rot. Bonds8

About 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 45142933) has the molecular formula C20H17N7O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID45142933
Molecular FormulaC20H17N7O4
Molecular Weight419.40 g/mol
Exact Mass419.13
IUPAC Name4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid
SMILESCc1nnc(N/N=C/c2ccc(C(=O)O)cc2)nc1N/N=C/c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H17N7O4/c1-12-17(25-21-10-13-2-6-15(7-3-13)18(28)29)23-20(27-24-12)26-22-11-14-4-8-16(9-5-14)19(30)31/h2-11H,1H3,(H,28,29)(H,30,31)(H2,23,25,26,27)/b21-10+,22-11+
InChIKeyWEBLGHPNKRKUAJ-OIEABDAFSA-N
XLogP2.47
TPSA162.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid (CID 45142933) is 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid is Cc1nnc(N/N=C/c2ccc(C(=O)O)cc2)nc1N/N=C/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is WEBLGHPNKRKUAJ-OIEABDAFSA-N. The full InChI is InChI=1S/C20H17N7O4/c1-12-17(25-21-10-13-2-6-15(7-3-13)18(28)29)23-20(27-24-12)26-22-11-14-4-8-16(9-5-14)19(30)31/h2-11H,1H3,(H,28,29)(H,30,31)(H2,23,25,26,27)/b21-10+,22-11+.
What are the key properties of 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 419.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[3-[(2E)-2-[(4-carboxyphenyl)methylidene]hydrazinyl]-6-methyl-1,2,4-triazin-5-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 45142933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).