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

C19H19N5O3S — CID 136764681

IUPACN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)n2C)c1O
InChIInChI=1S/C19H19N5O3S/c1-24-18(13-7-4-3-5-8-13)22-23-19(24)28-12-16(25)21-20-11-14-9-6-10-15(27-2)17(14)26/h3-11,26H,12H2,1-2H3,(H,21,25)/b20-11-
InChIKeyWVITYUGTCBPEQS-JAIQZWGSSA-N
MW397.46 g/mol
LogP2.44
Rot. Bonds7

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

N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 136764681) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID136764681
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCOc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)n2C)c1O
InChIInChI=1S/C19H19N5O3S/c1-24-18(13-7-4-3-5-8-13)22-23-19(24)28-12-16(25)21-20-11-14-9-6-10-15(27-2)17(14)26/h3-11,26H,12H2,1-2H3,(H,21,25)/b20-11-
InChIKeyWVITYUGTCBPEQS-JAIQZWGSSA-N
XLogP2.44
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.44
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)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642370
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
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135716735
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(3-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6861727
N-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3562641
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 135827343
N-[(E)-(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6882665
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136792665
2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylphenyl)methylideneamino]acetamide
CID 1282666
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-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 136764681) is N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is COc1cccc(/C=N\NC(=O)CSc2nnc(-c3ccccc3)n2C)c1O.
What is the InChIKey of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is WVITYUGTCBPEQS-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-24-18(13-7-4-3-5-8-13)22-23-19(24)28-12-16(25)21-20-11-14-9-6-10-15(27-2)17(14)26/h3-11,26H,12H2,1-2H3,(H,21,25)/b20-11-.
What are the key properties of N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136764681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).