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

C15H14N6O3 — CID 3122084

IUPAC2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1nnc(NN=Cc2ccc(-c3ccccc3C(=O)O)o2)n1N
InChIInChI=1S/C15H14N6O3/c1-9-18-20-15(21(9)16)19-17-8-10-6-7-13(24-10)11-4-2-3-5-12(11)14(22)23/h2-8H,16H2,1H3,(H,19,20)(H,22,23)
InChIKeyUOCXJDYOOSQERC-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.70
Rot. Bonds5

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

2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3122084) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID3122084
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC Name2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1nnc(NN=Cc2ccc(-c3ccccc3C(=O)O)o2)n1N
InChIInChI=1S/C15H14N6O3/c1-9-18-20-15(21(9)16)19-17-8-10-6-7-13(24-10)11-4-2-3-5-12(11)14(22)23/h2-8H,16H2,1H3,(H,19,20)(H,22,23)
InChIKeyUOCXJDYOOSQERC-UHFFFAOYSA-N
XLogP1.70
TPSA131.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 97312608
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
3-N-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;dihydrochloride
CID 91962126
5-[(2E)-2-[[5-(2-carboxyphenyl)furan-2-yl]methylidene]hydrazinyl]-2-chlorobenzoic acid
CID 126223635
2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
2-[5-[(Z)-[[(2R)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126269614
2-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126269619
2-[5-[(Z)-(furan-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 5427044
2-[5-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 6896803
2-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]phenol
CID 3889042

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 3122084) is 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1nnc(NN=Cc2ccc(-c3ccccc3C(=O)O)o2)n1N.
What is the InChIKey of 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is UOCXJDYOOSQERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-9-18-20-15(21(9)16)19-17-8-10-6-7-13(24-10)11-4-2-3-5-12(11)14(22)23/h2-8H,16H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 326.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3122084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).