N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide

C19H16Cl2N4O3S — CID 146249428

IUPACN-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide
SMILESCOCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C=S)cc2)n1
InChIInChI=1S/C19H16Cl2N4O3S/c1-27-8-9-28-19-23-18(12-2-7-15(20)16(21)10-12)25(24-19)14-5-3-13(4-6-14)22-17(26)11-29/h2-7,10-11H,8-9H2,1H3,(H,22,26)
InChIKeyOKWZAGODZHARQN-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.20
Rot. Bonds8

About N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide

N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide (PubChem CID 146249428) has the molecular formula C19H16Cl2N4O3S and a molecular weight of 451.34 g/mol. Its IUPAC name is N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide
PubChem CID146249428
Molecular FormulaC19H16Cl2N4O3S
Molecular Weight451.34 g/mol
Exact Mass450.03
IUPAC NameN-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide
SMILESCOCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C=S)cc2)n1
InChIInChI=1S/C19H16Cl2N4O3S/c1-27-8-9-28-19-23-18(12-2-7-15(20)16(21)10-12)25(24-19)14-5-3-13(4-6-14)22-17(26)11-29/h2-7,10-11H,8-9H2,1H3,(H,22,26)
InChIKeyOKWZAGODZHARQN-UHFFFAOYSA-N
XLogP4.20
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 3403706
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(3-methylphenyl)-1,2,4-triazol-1-yl]phenyl]acetamide
CID 127052131
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2,2-dimethylpropanamide
CID 3404316
N-[4-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]acetamide
CID 42778616
3-bromo-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]benzamide
CID 46123836
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclopropanecarboxamide
CID 42777454
trans-(1R,2R)-N-[4-[5-(3,4-dichlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 93113700
N-[4-[3-(2-methoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]thiophene-2-carboxamide
CID 5012051
3-chloro-N-[4-[3-(2-methoxyethoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4305072
N-[4-[5-(1,3-benzodioxol-5-yl)-3-ethoxy-1,2,4-triazol-1-yl]phenyl]-3,4-dichlorobenzamide
CID 1029360
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
2-chloro-N-[4-[3-(2-methoxyethoxy)-5-(2-methylphenyl)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 4173586

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide?
The IUPAC name of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide (CID 146249428) is N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide.
What is the SMILES notation for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide?
The canonical SMILES for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide is COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)C=S)cc2)n1.
What is the InChIKey of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide?
The InChIKey is OKWZAGODZHARQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3S/c1-27-8-9-28-19-23-18(12-2-7-15(20)16(21)10-12)25(24-19)14-5-3-13(4-6-14)22-17(26)11-29/h2-7,10-11H,8-9H2,1H3,(H,22,26).
What are the key properties of N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide?
N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide has a molecular weight of 451.34 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]-2-sulfanylideneacetamide is sourced from PubChem (CID 146249428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).