3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate

C15H13N6O3- — CID 7240982

IUPAC3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCc1nnc(N/N=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)n1N
InChIInChI=1S/C15H14N6O3/c1-9-18-20-15(21(9)16)19-17-8-12-5-6-13(24-12)10-3-2-4-11(7-10)14(22)23/h2-8H,16H2,1H3,(H,19,20)(H,22,23)/p-1/b17-8+
InChIKeyXLZDLXTZFGCLKX-CAOOACKPSA-M
MW325.31 g/mol
LogP0.37
Rot. Bonds5

About 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate

3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 7240982) has the molecular formula C15H13N6O3- and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID7240982
Molecular FormulaC15H13N6O3-
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Name3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCc1nnc(N/N=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)n1N
InChIInChI=1S/C15H14N6O3/c1-9-18-20-15(21(9)16)19-17-8-12-5-6-13(24-12)10-3-2-4-11(7-10)14(22)23/h2-8H,16H2,1H3,(H,19,20)(H,22,23)/p-1/b17-8+
InChIKeyXLZDLXTZFGCLKX-CAOOACKPSA-M
XLogP0.37
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 50.37
H-Bond Donors ≤ 52
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'}

Analyze 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3122084
3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962126
1-[3-[5-[(2H-tetrazol-5-ylhydrazinylidene)methyl]furan-2-yl]phenyl]ethanone
CID 3935144
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
5-[5-[[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 4770469
3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7263257
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
N-[(E)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(3-acetylphenyl)furan-2-yl]methylideneamino]oxamide
CID 27059659
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 7240982) is 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate is Cc1nnc(N/N=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)n1N.
What is the InChIKey of 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is XLZDLXTZFGCLKX-CAOOACKPSA-M. The full InChI is InChI=1S/C15H14N6O3/c1-9-18-20-15(21(9)16)19-17-8-12-5-6-13(24-12)10-3-2-4-11(7-10)14(22)23/h2-8H,16H2,1H3,(H,19,20)(H,22,23)/p-1/b17-8+.
What are the key properties of 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate?
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 325.31 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 7240982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).