2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

C25H23N5O3S — CID 3950139

IUPAC2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCOc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3ccccc3[O-])[n+]2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-17-7-11-20(12-8-17)30-24(18-9-13-21(33-2)14-10-18)28-29-25(30)34-16-23(32)27-26-15-19-5-3-4-6-22(19)31/h3-15H,16H2,1-2H3,(H2,26,27,31,32)
InChIKeyHDNRXXQPERVIEN-UHFFFAOYSA-N
MW473.56 g/mol
LogP2.99
Rot. Bonds8

About 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate

2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (PubChem CID 3950139) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
PubChem CID3950139
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
SMILESCOc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3ccccc3[O-])[n+]2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-17-7-11-20(12-8-17)30-24(18-9-13-21(33-2)14-10-18)28-29-25(30)34-16-23(32)27-26-15-19-5-3-4-6-22(19)31/h3-15H,16H2,1-2H3,(H2,26,27,31,32)
InChIKeyHDNRXXQPERVIEN-UHFFFAOYSA-N
XLogP2.99
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135651090
2,4-dibromo-6-[(E)-[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367576
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 3353648
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135632090
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 3431490
2-[(E)-[[2-[[4-(4-chlorophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 46924373
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 4292144
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3887715
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135954401
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135630120
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630353
2-[[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 5038751

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate (CID 3950139) is 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is COc1ccc(-c2[nH]nc(SCC(=O)NN=Cc3ccccc3[O-])[n+]2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
The InChIKey is HDNRXXQPERVIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-17-7-11-20(12-8-17)30-24(18-9-13-21(33-2)14-10-18)28-29-25(30)34-16-23(32)27-26-15-19-5-3-4-6-22(19)31/h3-15H,16H2,1-2H3,(H2,26,27,31,32).
What are the key properties of 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate?
2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate has a molecular weight of 473.56 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 3950139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).