ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate

C25H23N5O3S — CID 6506644

IUPACethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1cccc(OC)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-3-33-24(31)23(28-26-19-13-10-16-21(17-19)32-2)34-25-29-27-22(18-11-6-4-7-12-18)30(25)20-14-8-5-9-15-20/h4-17,26H,3H2,1-2H3/b28-23-
InChIKeyBBUCWOOZAHFGQT-NFFVHWSESA-N
MW473.56 g/mol
LogP5.02
Rot. Bonds7

About ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate

ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate (PubChem CID 6506644) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate
PubChem CID6506644
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Nameethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1cccc(OC)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-3-33-24(31)23(28-26-19-13-10-16-21(17-19)32-2)34-25-29-27-22(18-11-6-4-7-12-18)30(25)20-14-8-5-9-15-20/h4-17,26H,3H2,1-2H3/b28-23-
InChIKeyBBUCWOOZAHFGQT-NFFVHWSESA-N
XLogP5.02
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate with MolForge

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Related Compounds

ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
CID 6375442
ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3581066
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 6506073
methyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(2-methoxyphenyl)hydrazinylidene]acetate
CID 6506646
ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6506707
ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 132803557
2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 30662921
N-[(3-methoxyphenyl)methyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 37137588
ethyl (2E)-2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6368925
ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3360361
ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate
CID 6506245
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3721525

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate (CID 6506644) is ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate is CCOC(=O)/C(=N/Nc1cccc(OC)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate?
The InChIKey is BBUCWOOZAHFGQT-NFFVHWSESA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-3-33-24(31)23(28-26-19-13-10-16-21(17-19)32-2)34-25-29-27-22(18-11-6-4-7-12-18)30(25)20-14-8-5-9-15-20/h4-17,26H,3H2,1-2H3/b28-23-.
What are the key properties of ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate?
ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate has a molecular weight of 473.56 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 6506644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).