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

C21H22ClN5O3S — CID 135641661

IUPAC2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-4-27-20(14-5-8-16(22)9-6-14)25-26-21(27)31-12-19(29)24-23-13(2)15-7-10-17(28)18(11-15)30-3/h5-11,28H,4,12H2,1-3H3,(H,24,29)/b23-13+
InChIKeyUCMSSLJJBYYSCT-YDZHTSKRSA-N
MW459.96 g/mol
LogP3.97
Rot. Bonds8

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 135641661) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
PubChem CID135641661
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-4-27-20(14-5-8-16(22)9-6-14)25-26-21(27)31-12-19(29)24-23-13(2)15-7-10-17(28)18(11-15)30-3/h5-11,28H,4,12H2,1-3H3,(H,24,29)/b23-13+
InChIKeyUCMSSLJJBYYSCT-YDZHTSKRSA-N
XLogP3.97
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135641719
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135605905
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4594448
N-[1-(4-chlorophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3593202
N-[1-(3-bromophenyl)ethylideneamino]-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4220440
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 3786570
N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642090
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 136757662
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 136902152
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135630347
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 6134186
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 41201173

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide (CID 135641661) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is UCMSSLJJBYYSCT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-4-27-20(14-5-8-16(22)9-6-14)25-26-21(27)31-12-19(29)24-23-13(2)15-7-10-17(28)18(11-15)30-3/h5-11,28H,4,12H2,1-3H3,(H,24,29)/b23-13+.
What are the key properties of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide?
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 459.96 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135641661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).