N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

C25H24N5O4S+ — CID 135632090

IUPACN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2[nH]nc(SCC(=O)N/N=C\c3cccc(OC)c3O)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O4S/c1-33-20-13-11-17(12-14-20)24-28-29-25(30(24)19-8-4-3-5-9-19)35-16-22(31)27-26-15-18-7-6-10-21(34-2)23(18)32/h3-15H,16H2,1-2H3,(H2,26,27,31,32)/p+1
InChIKeyCYNKSHKWEGOLHM-UHFFFAOYSA-O
MW490.57 g/mol
LogP3.32
Rot. Bonds9

About N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide (PubChem CID 135632090) has the molecular formula C25H24N5O4S+ and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
PubChem CID135632090
Molecular FormulaC25H24N5O4S+
Molecular Weight490.57 g/mol
Exact Mass490.15
IUPAC NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2[nH]nc(SCC(=O)N/N=C\c3cccc(OC)c3O)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O4S/c1-33-20-13-11-17(12-14-20)24-28-29-25(30(24)19-8-4-3-5-9-19)35-16-22(31)27-26-15-18-7-6-10-21(34-2)23(18)32/h3-15H,16H2,1-2H3,(H2,26,27,31,32)/p+1
InChIKeyCYNKSHKWEGOLHM-UHFFFAOYSA-O
XLogP3.32
TPSA112.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

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
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
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
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630321
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-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 46924384
2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3950139
2-[(E)-[[2-[[4-(4-bromophenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-methoxyphenolate
CID 53367544
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
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 4675591
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-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367549

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is COc1ccc(-c2[nH]nc(SCC(=O)N/N=C\c3cccc(OC)c3O)[n+]2-c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?
The InChIKey is CYNKSHKWEGOLHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N5O4S/c1-33-20-13-11-17(12-14-20)24-28-29-25(30(24)19-8-4-3-5-9-19)35-16-22(31)27-26-15-18-7-6-10-21(34-2)23(18)32/h3-15H,16H2,1-2H3,(H2,26,27,31,32)/p+1.
What are the key properties of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide?
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide has a molecular weight of 490.57 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135632090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).