2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C20H21ClN5O3S+ — CID 4004153

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCC[n+]1c(SCC(=O)NN=Cc2cccc(OC)c2O)n[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O3S/c1-3-26-19(13-7-9-15(21)10-8-13)24-25-20(26)30-12-17(27)23-22-11-14-5-4-6-16(29-2)18(14)28/h4-11H,3,12H2,1-2H3,(H2,22,23,27,28)/p+1
InChIKeyXSAWLHWXDHFBRT-UHFFFAOYSA-O
MW446.94 g/mol
LogP2.99
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 4004153) has the molecular formula C20H21ClN5O3S+ and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID4004153
Molecular FormulaC20H21ClN5O3S+
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCC[n+]1c(SCC(=O)NN=Cc2cccc(OC)c2O)n[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN5O3S/c1-3-26-19(13-7-9-15(21)10-8-13)24-25-20(26)30-12-17(27)23-22-11-14-5-4-6-16(29-2)18(14)28/h4-11H,3,12H2,1-2H3,(H2,22,23,27,28)/p+1
InChIKeyXSAWLHWXDHFBRT-UHFFFAOYSA-O
XLogP2.99
TPSA103.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630353
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]acetamide
CID 5036799
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 4265466
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 5021125
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135632090
3-[(E)-[[2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367604
2-[[[2-[[5-(4-tert-butylphenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-6-ethoxyphenolate
CID 5021970
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1153906
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3887715
2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135630321
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668
2-[[[2-[[4-ethyl-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3934632

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 4004153) is 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is CC[n+]1c(SCC(=O)NN=Cc2cccc(OC)c2O)n[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is XSAWLHWXDHFBRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20ClN5O3S/c1-3-26-19(13-7-9-15(21)10-8-13)24-25-20(26)30-12-17(27)23-22-11-14-5-4-6-16(29-2)18(14)28/h4-11H,3,12H2,1-2H3,(H2,22,23,27,28)/p+1.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 446.94 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4004153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).