2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide

C21H23N5O2S — CID 136757662

IUPAC2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(/C)c2ccc(O)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C21H23N5O2S/c1-4-26-20(17-7-5-14(2)6-8-17)24-25-21(26)29-13-19(28)23-22-15(3)16-9-11-18(27)12-10-16/h5-12,27H,4,13H2,1-3H3,(H,23,28)/b22-15-
InChIKeyTYNVKDDBLSTDIC-JCMHNJIXSA-N
MW409.52 g/mol
LogP3.61
Rot. Bonds7

About 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide

2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 136757662) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID136757662
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(/C)c2ccc(O)cc2)nnc1-c1ccc(C)cc1
InChIInChI=1S/C21H23N5O2S/c1-4-26-20(17-7-5-14(2)6-8-17)24-25-21(26)29-13-19(28)23-22-15(3)16-9-11-18(27)12-10-16/h5-12,27H,4,13H2,1-3H3,(H,23,28)/b22-15-
InChIKeyTYNVKDDBLSTDIC-JCMHNJIXSA-N
XLogP3.61
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6372520
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135922044
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4594448
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135641719
N-[1-(4-chlorophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3593202
N-[1-(4-bromophenyl)ethylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4615810
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-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 1393604
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135558920
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 41201173
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 5146896

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide (CID 136757662) is 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(/C)c2ccc(O)cc2)nnc1-c1ccc(C)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is TYNVKDDBLSTDIC-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-4-26-20(17-7-5-14(2)6-8-17)24-25-21(26)29-13-19(28)23-22-15(3)16-9-11-18(27)12-10-16/h5-12,27H,4,13H2,1-3H3,(H,23,28)/b22-15-.
What are the key properties of 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 409.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 136757662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).