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

C20H20BrN5O3S — CID 3360361

IUPACethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)C(=NNc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C20H20BrN5O3S/c1-4-29-19(27)18(24-22-15-9-7-14(21)8-10-15)30-20-25-23-17(26(20)2)13-5-11-16(28-3)12-6-13/h5-12,22H,4H2,1-3H3
InChIKeyQZUGLVBEQVDVPF-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.33
Rot. Bonds6

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

ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3360361) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID3360361
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC Nameethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCOC(=O)C(=NNc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIInChI=1S/C20H20BrN5O3S/c1-4-29-19(27)18(24-22-15-9-7-14(21)8-10-15)30-20-25-23-17(26(20)2)13-5-11-16(28-3)12-6-13/h5-12,22H,4H2,1-3H3
InChIKeyQZUGLVBEQVDVPF-UHFFFAOYSA-N
XLogP4.33
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.33
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 (2Z)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-[(2-methylphenyl)hydrazinylidene]acetate
CID 6506245
ethyl (2E)-2-[(4-methoxyphenyl)hydrazinylidene]-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 132803557
ethyl (2E)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(phenylhydrazinylidene)acetate
CID 6375442
ethyl (2Z)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(3-methoxyphenyl)hydrazinylidene]acetate
CID 6506644
N-(2,6-dibromo-4-methylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4210154
3-[2-(4-bromophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 18281706
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
ethyl 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 3581066
N,N-diethyl-4-[[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 29458742
tert-butyl 2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7870136

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3360361) is ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)C(=NNc1ccc(Br)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C.
What is the InChIKey of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is QZUGLVBEQVDVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c1-4-29-19(27)18(24-22-15-9-7-14(21)8-10-15)30-20-25-23-17(26(20)2)13-5-11-16(28-3)12-6-13/h5-12,22H,4H2,1-3H3.
What are the key properties of ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 490.38 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)hydrazinylidene]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3360361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).