N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide

C19H18ClN5O3S — CID 94709942

IUPACN-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide
SMILESCOc1cc(/C=N\n2c(C)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN5O3S/c1-12-23-24-19(29)25(12)21-10-13-7-8-16(17(9-13)27-2)28-11-18(26)22-15-6-4-3-5-14(15)20/h3-10H,11H2,1-2H3,(H,22,26)(H,24,29)/b21-10-
InChIKeyAFRNKIZSULHGEU-FBHDLOMBSA-N
MW431.91 g/mol
LogP3.81
Rot. Bonds7

About N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide

N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide (PubChem CID 94709942) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide
PubChem CID94709942
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC NameN-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide
SMILESCOc1cc(/C=N\n2c(C)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H18ClN5O3S/c1-12-23-24-19(29)25(12)21-10-13-7-8-16(17(9-13)27-2)28-11-18(26)22-15-6-4-3-5-14(15)20/h3-10H,11H2,1-2H3,(H,22,26)(H,24,29)/b21-10-
InChIKeyAFRNKIZSULHGEU-FBHDLOMBSA-N
XLogP3.81
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7672189
4-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 40825742
4-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 1186543
2-[4-[(E)-(benzylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 16553739
ethyl 2-[4-[[[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4556147
3-(2-chlorophenyl)-4-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174704
N-(2-methoxyphenyl)-2-[2-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]acetamide
CID 6860056
2-[4-[(E)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126027680
4-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 126062943
4-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 7698064
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126181925
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 110341281

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide (CID 94709942) is N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide is COc1cc(/C=N\n2c(C)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide?
The InChIKey is AFRNKIZSULHGEU-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c1-12-23-24-19(29)25(12)21-10-13-7-8-16(17(9-13)27-2)28-11-18(26)22-15-6-4-3-5-14(15)20/h3-10H,11H2,1-2H3,(H,22,26)(H,24,29)/b21-10-.
What are the key properties of N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide?
N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide has a molecular weight of 431.91 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 94709942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).