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

C25H31N5O2S — CID 41201173

IUPAC2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccc(OC)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N5O2S/c1-7-30-23(19-8-12-20(13-9-19)25(3,4)5)28-29-24(30)33-16-22(31)27-26-17(2)18-10-14-21(32-6)15-11-18/h8-15H,7,16H2,1-6H3,(H,27,31)/b26-17+
InChIKeyVVPAQSWXDJBBRK-YZSQISJMSA-N
MW465.62 g/mol
LogP4.90
Rot. Bonds8

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

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide (PubChem CID 41201173) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
PubChem CID41201173
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C(\C)c2ccc(OC)cc2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N5O2S/c1-7-30-23(19-8-12-20(13-9-19)25(3,4)5)28-29-24(30)33-16-22(31)27-26-17(2)18-10-14-21(32-6)15-11-18/h8-15H,7,16H2,1-6H3,(H,27,31)/b26-17+
InChIKeyVVPAQSWXDJBBRK-YZSQISJMSA-N
XLogP4.90
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6392440
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3,4-dichlorophenyl)ethylideneamino]acetamide
CID 3786570
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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 136757662
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
CID 6109540
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-1-phenylethylideneamino]acetamide
CID 6376056
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-(3-nitrophenyl)ethylideneamino]acetamide
CID 25302390
N-[1-(4-methoxyphenyl)ethylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394883
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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide (CID 41201173) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide is CCn1c(SCC(=O)N/N=C(\C)c2ccc(OC)cc2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
The InChIKey is VVPAQSWXDJBBRK-YZSQISJMSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-7-30-23(19-8-12-20(13-9-19)25(3,4)5)28-29-24(30)33-16-22(31)27-26-17(2)18-10-14-21(32-6)15-11-18/h8-15H,7,16H2,1-6H3,(H,27,31)/b26-17+.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide?
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide has a molecular weight of 465.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 41201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).