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

C21H23N5O3S — CID 6506245

IUPACethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C21H23N5O3S/c1-5-29-20(27)19(24-22-17-9-7-6-8-14(17)2)30-21-25-23-18(26(21)3)15-10-12-16(28-4)13-11-15/h6-13,22H,5H2,1-4H3/b24-19-
InChIKeyOASQHXIQNUOYIH-CLCOLTQESA-N
MW425.51 g/mol
LogP3.88
Rot. Bonds6

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

ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate (PubChem CID 6506245) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate
PubChem CID6506245
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Nameethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate
SMILESCCOC(=O)/C(=N/Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C21H23N5O3S/c1-5-29-20(27)19(24-22-17-9-7-6-8-14(17)2)30-21-25-23-18(26(21)3)15-10-12-16(28-4)13-11-15/h6-13,22H,5H2,1-4H3/b24-19-
InChIKeyOASQHXIQNUOYIH-CLCOLTQESA-N
XLogP3.88
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.88
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'}

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Related Compounds

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-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate
CID 6506644
N-(2-fluorophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1160644
ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 132803557
N-(2,6-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1015135
ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
CID 6375442
N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3996618
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 7813012
N-(3-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126177113
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate (CID 6506245) is ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate is CCOC(=O)/C(=N/Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C.
What is the InChIKey of ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate?
The InChIKey is OASQHXIQNUOYIH-CLCOLTQESA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-5-29-20(27)19(24-22-17-9-7-6-8-14(17)2)30-21-25-23-18(26(21)3)15-10-12-16(28-4)13-11-15/h6-13,22H,5H2,1-4H3/b24-19-.
What are the key properties of ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate?
ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate has a molecular weight of 425.51 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate is sourced from PubChem (CID 6506245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).