5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride

C27H22ClN7O4 — CID 136611948

IUPAC5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)ccc1O
InChIInChI=1S/C27H21N7O4.ClH/c35-22-13-11-17(15-21(22)24(36)37)23-14-12-20(38-23)16-28-34-27-32-25(29-18-7-3-1-4-8-18)31-26(33-27)30-19-9-5-2-6-10-19;/h1-16,35H,(H,36,37)(H3,29,30,31,32,33,34);1H/b28-16+;
InChIKeyJJPLTWWGSMHOSB-HRRMWDOSSA-N
MW543.97 g/mol
LogP5.89
Rot. Bonds9

About 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride

5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride (PubChem CID 136611948) has the molecular formula C27H22ClN7O4 and a molecular weight of 543.97 g/mol. Its IUPAC name is 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride
PubChem CID136611948
Molecular FormulaC27H22ClN7O4
Molecular Weight543.97 g/mol
Exact Mass543.14
IUPAC Name5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)ccc1O
InChIInChI=1S/C27H21N7O4.ClH/c35-22-13-11-17(15-21(22)24(36)37)23-14-12-20(38-23)16-28-34-27-32-25(29-18-7-3-1-4-8-18)31-26(33-27)30-19-9-5-2-6-10-19;/h1-16,35H,(H,36,37)(H3,29,30,31,32,33,34);1H/b28-16+;
InChIKeyJJPLTWWGSMHOSB-HRRMWDOSSA-N
XLogP5.89
TPSA157.79 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.97
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride with MolForge

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Related Compounds

5-[5-[[[6-(2-fluoroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
CID 3095581
2-N-[(Z)-[5-(4-iodophenyl)furan-2-yl]methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6029132
6-N-benzyl-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56691185
3-[5-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22829046
3-[5-[(E)-[[4-(3,4-dimethylanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 22547847
4-[5-[(E)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 51138316
3-[5-[(Z)-(phenylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 94829794
2-[5-[(Z)-[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 6036105
2-chloro-4-[5-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126048390
4-N-(4-nitrophenyl)-2-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 56698753
5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid
CID 54590065
5-[(2E)-2-[[5-(3-carboxy-4-chlorophenyl)furan-2-yl]methylidene]hydrazinyl]-2-methylbenzoic acid
CID 58586325

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride?
The IUPAC name of 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride (CID 136611948) is 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride.
What is the SMILES notation for 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride?
The canonical SMILES for 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride is Cl.O=C(O)c1cc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)ccc1O.
What is the InChIKey of 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride?
The InChIKey is JJPLTWWGSMHOSB-HRRMWDOSSA-N. The full InChI is InChI=1S/C27H21N7O4.ClH/c35-22-13-11-17(15-21(22)24(36)37)23-14-12-20(38-23)16-28-34-27-32-25(29-18-7-3-1-4-8-18)31-26(33-27)30-19-9-5-2-6-10-19;/h1-16,35H,(H,36,37)(H3,29,30,31,32,33,34);1H/b28-16+;.
What are the key properties of 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride?
5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride has a molecular weight of 543.97 g/mol, XLogP of 5.89, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride is sourced from PubChem (CID 136611948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).