N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide

C17H13Cl2N5OS — CID 9174645

IUPACN-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N\n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C17H13Cl2N5OS/c1-10(25)21-13-5-2-11(3-6-13)9-20-24-16(22-23-17(24)26)14-7-4-12(18)8-15(14)19/h2-9H,1H3,(H,21,25)(H,23,26)/b20-9-
InChIKeyYWDYHAISELZSDZ-UKWGHVSLSA-N
MW406.30 g/mol
LogP4.76
Rot. Bonds4

About N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide

N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide (PubChem CID 9174645) has the molecular formula C17H13Cl2N5OS and a molecular weight of 406.30 g/mol. Its IUPAC name is N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
PubChem CID9174645
Molecular FormulaC17H13Cl2N5OS
Molecular Weight406.30 g/mol
Exact Mass405.02
IUPAC NameN-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=N\n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C17H13Cl2N5OS/c1-10(25)21-13-5-2-11(3-6-13)9-20-24-16(22-23-17(24)26)14-7-4-12(18)8-15(14)19/h2-9H,1H3,(H,21,25)(H,23,26)/b20-9-
InChIKeyYWDYHAISELZSDZ-UKWGHVSLSA-N
XLogP4.76
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332
3-(2,4-dichlorophenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6860827
3-(2,4-dichlorophenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 2145375
2-[2-[[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 1347025
methyl 4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 6861214
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
4-[(E)-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-1,2,4-triazole-5-thione
CID 55353106
3-(2,4-dichlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1418635
4-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5425222
4-[(E)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 10498243
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929
[4-[(E)-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]-2-methoxyphenyl] acetate
CID 5350884

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide (CID 9174645) is N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=N\n2c(-c3ccc(Cl)cc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide?
The InChIKey is YWDYHAISELZSDZ-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H13Cl2N5OS/c1-10(25)21-13-5-2-11(3-6-13)9-20-24-16(22-23-17(24)26)14-7-4-12(18)8-15(14)19/h2-9H,1H3,(H,21,25)(H,23,26)/b20-9-.
What are the key properties of N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide?
N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide has a molecular weight of 406.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[3-(2,4-dichlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenyl]acetamide is sourced from PubChem (CID 9174645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).