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

C25H23N5O3S — CID 135642370

IUPACN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1O
InChIInChI=1S/C25H23N5O3S/c1-17-11-13-20(14-12-17)30-24(18-7-4-3-5-8-18)28-29-25(30)34-16-22(31)27-26-15-19-9-6-10-21(33-2)23(19)32/h3-15,32H,16H2,1-2H3,(H,27,31)/b26-15+
InChIKeyCSAIFCPORHEWQP-CVKSISIWSA-N
MW473.56 g/mol
LogP4.20
Rot. Bonds8

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

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 135642370) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID135642370
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1O
InChIInChI=1S/C25H23N5O3S/c1-17-11-13-20(14-12-17)30-24(18-7-4-3-5-8-18)28-29-25(30)34-16-22(31)27-26-15-19-9-6-10-21(33-2)23(19)32/h3-15,32H,16H2,1-2H3,(H,27,31)/b26-15+
InChIKeyCSAIFCPORHEWQP-CVKSISIWSA-N
XLogP4.20
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135642413
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135642323
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6882665
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 136792673
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136792632
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642372
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 136764681
2-[2-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6886512
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6865964
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6887376
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 4509935

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 135642370) is N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CSAIFCPORHEWQP-CVKSISIWSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-17-11-13-20(14-12-17)30-24(18-7-4-3-5-8-18)28-29-25(30)34-16-22(31)27-26-15-19-9-6-10-21(33-2)23(19)32/h3-15,32H,16H2,1-2H3,(H,27,31)/b26-15+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 473.56 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 135642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).