5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

C15H12N6O5 — CID 4770469

IUPAC5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
SMILESNn1cnnc1NN=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1
InChIInChI=1S/C15H12N6O5/c16-21-7-18-20-15(21)19-17-6-11-1-2-12(26-11)8-3-9(13(22)23)5-10(4-8)14(24)25/h1-7H,16H2,(H,19,20)(H,22,23)(H,24,25)
InChIKeyFWGNTXSDGJNGMP-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.09
Rot. Bonds6

About 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 4770469) has the molecular formula C15H12N6O5 and a molecular weight of 356.30 g/mol. Its IUPAC name is 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID4770469
Molecular FormulaC15H12N6O5
Molecular Weight356.30 g/mol
Exact Mass356.09
IUPAC Name5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
SMILESNn1cnnc1NN=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1
InChIInChI=1S/C15H12N6O5/c16-21-7-18-20-15(21)19-17-6-11-1-2-12(26-11)8-3-9(13(22)23)5-10(4-8)14(24)25/h1-7H,16H2,(H,19,20)(H,22,23)(H,24,25)
InChIKeyFWGNTXSDGJNGMP-UHFFFAOYSA-N
XLogP1.09
TPSA168.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.09
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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Related Compounds

3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
3-N-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962204
3-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6142995
3-N-[(Z)-[5-(2-bromo-4,5-dimethylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6271481
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
3-N-[(E)-furan-2-ylmethylideneamino]-1,2,4-triazole-3,4-diamine
CID 18529428
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3122084
propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98153716
propan-2-yl 4-[5-[(E)-[[4-[(Z)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 18530088
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 4770469) is 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is Nn1cnnc1NN=Cc1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1.
What is the InChIKey of 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is FWGNTXSDGJNGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O5/c16-21-7-18-20-15(21)19-17-6-11-1-2-12(26-11)8-3-9(13(22)23)5-10(4-8)14(24)25/h1-7H,16H2,(H,19,20)(H,22,23)(H,24,25).
What are the key properties of 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 4770469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).