2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate

C25H26N6O5S — CID 45053762

IUPAC2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate
SMILESCOc1cc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccccc2)cc(OC)c1OC.O
InChIInChI=1S/C25H24N6O4S.H2O/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17;/h4-15H,16H2,1-3H3,(H,28,32);1H2/b27-15+;
InChIKeyURZLOZIQLCLJON-VVGWLSNUSA-N
MW522.59 g/mol
LogP2.77
Rot. Bonds10

About 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate

2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate (PubChem CID 45053762) has the molecular formula C25H26N6O5S and a molecular weight of 522.59 g/mol. Its IUPAC name is 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate.

Molecular Properties

Compound Name2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate
PubChem CID45053762
Molecular FormulaC25H26N6O5S
Molecular Weight522.59 g/mol
Exact Mass522.17
IUPAC Name2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate
SMILESCOc1cc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccccc2)cc(OC)c1OC.O
InChIInChI=1S/C25H24N6O4S.H2O/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17;/h4-15H,16H2,1-3H3,(H,28,32);1H2/b27-15+;
InChIKeyURZLOZIQLCLJON-VVGWLSNUSA-N
XLogP2.77
TPSA144.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-dimethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5336573
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6879027
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6149495
N-[(Z)-[(Z)-3-phenylprop-2-enylidene]amino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6506933
N-[(E)-[4-methoxy-3-(pyrazol-1-ylmethoxy)phenyl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17047919
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6865402
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 19576410
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6861732
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6866371
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6884807
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 6866501

Frequently Asked Questions

What is the IUPAC name of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate?
The IUPAC name of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate (CID 45053762) is 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate.
What is the SMILES notation for 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate?
The canonical SMILES for 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate is COc1cc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccccc2)cc(OC)c1OC.O.
What is the InChIKey of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate?
The InChIKey is URZLOZIQLCLJON-VVGWLSNUSA-N. The full InChI is InChI=1S/C25H24N6O4S.H2O/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17;/h4-15H,16H2,1-3H3,(H,28,32);1H2/b27-15+;.
What are the key properties of 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate?
2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate has a molecular weight of 522.59 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-phenyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-3-ylmethylideneamino]acetamide;hydrate is sourced from PubChem (CID 45053762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).