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

C24H21N5O3S — CID 1027730

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(O)c(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C24H21N5O3S/c1-32-20-12-13-21(30)18(14-20)15-25-26-22(31)16-33-24-28-27-23(17-8-4-2-5-9-17)29(24)19-10-6-3-7-11-19/h2-15,30H,16H2,1H3,(H,26,31)
InChIKeySDNZCKMPIMUNBK-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.89
Rot. Bonds8

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 1027730) has the molecular formula C24H21N5O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID1027730
Molecular FormulaC24H21N5O3S
Molecular Weight459.53 g/mol
Exact Mass459.14
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(O)c(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1
InChIInChI=1S/C24H21N5O3S/c1-32-20-12-13-21(30)18(14-20)15-25-26-22(31)16-33-24-28-27-23(17-8-4-2-5-9-17)29(24)19-10-6-3-7-11-19/h2-15,30H,16H2,1H3,(H,26,31)
InChIKeySDNZCKMPIMUNBK-UHFFFAOYSA-N
XLogP3.89
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.89
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

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135544899
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1414887
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6887063
2-[[5-(anilinomethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135685237
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 6864465
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-3,5-diiodophenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136715869
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6862855
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1125326
N-[(E)-(3-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6863912
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 1027730) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is COc1ccc(O)c(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is SDNZCKMPIMUNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S/c1-32-20-12-13-21(30)18(14-20)15-25-26-22(31)16-33-24-28-27-23(17-8-4-2-5-9-17)29(24)19-10-6-3-7-11-19/h2-15,30H,16H2,1H3,(H,26,31).
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 459.53 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1027730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).