2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide

C24H23N7O3S — CID 51529540

IUPAC2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
SMILESCOc1cc(/C=N\Nc2n[nH]c(=S)n2N)ccc1OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N7O3S/c1-33-21-14-17(15-26-27-23-28-29-24(35)31(23)25)12-13-20(21)34-16-22(32)30(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16,25H2,1H3,(H,27,28)(H,29,35)/b26-15-
InChIKeyZVBNKLVKDRKTOI-YSMPRRRNSA-N
MW489.56 g/mol
LogP3.85
Rot. Bonds9

About 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide

2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide (PubChem CID 51529540) has the molecular formula C24H23N7O3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide.

Molecular Properties

Compound Name2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
PubChem CID51529540
Molecular FormulaC24H23N7O3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
SMILESCOc1cc(/C=N\Nc2n[nH]c(=S)n2N)ccc1OCC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N7O3S/c1-33-21-14-17(15-26-27-23-28-29-24(35)31(23)25)12-13-20(21)34-16-22(32)30(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16,25H2,1H3,(H,27,28)(H,29,35)/b26-15-
InChIKeyZVBNKLVKDRKTOI-YSMPRRRNSA-N
XLogP3.85
TPSA122.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168533266
ethyl 2-[4-[[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 5110362
2-[4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 168572641
2-[2-[[4-[2-(dipropylamino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841364
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 803110
2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 57363037
2-[[4-amino-5-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 17048656
2-[4-[(3-cyclopropyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide
CID 71833755
[4-[[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate chloride
CID 53352448
5-benzylsulfanyl-3-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 17048642
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The IUPAC name of 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide (CID 51529540) is 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide.
What is the SMILES notation for 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The canonical SMILES for 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide is COc1cc(/C=N\Nc2n[nH]c(=S)n2N)ccc1OCC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
The InChIKey is ZVBNKLVKDRKTOI-YSMPRRRNSA-N. The full InChI is InChI=1S/C24H23N7O3S/c1-33-21-14-17(15-26-27-23-28-29-24(35)31(23)25)12-13-20(21)34-16-22(32)30(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16,25H2,1H3,(H,27,28)(H,29,35)/b26-15-.
What are the key properties of 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide?
2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide has a molecular weight of 489.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N,N-diphenylacetamide is sourced from PubChem (CID 51529540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).