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

C25H31N5O2S — CID 6867330

IUPAC2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)cc1
InChIInChI=1S/C25H31N5O2S/c1-6-30-23(19-10-12-20(13-11-19)25(3,4)5)28-29-24(30)33-17-22(31)27-26-16-18-8-14-21(15-9-18)32-7-2/h8-16H,6-7,17H2,1-5H3,(H,27,31)/b26-16+
InChIKeyZRWFSGIWCHIUJC-WGOQTCKBSA-N
MW465.62 g/mol
LogP4.90
Rot. Bonds9

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

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide (PubChem CID 6867330) 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)-(4-ethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
PubChem CID6867330
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)-(4-ethoxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)cc1
InChIInChI=1S/C25H31N5O2S/c1-6-30-23(19-10-12-20(13-11-19)25(3,4)5)28-29-24(30)33-17-22(31)27-26-16-18-8-14-21(15-9-18)32-7-2/h8-16H,6-7,17H2,1-5H3,(H,27,31)/b26-16+
InChIKeyZRWFSGIWCHIUJC-WGOQTCKBSA-N
XLogP4.90
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
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-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1391695
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1125389
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 6883617
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6867126
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5443957
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1419224
2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 1394873
N-[(E)-anthracen-9-ylmethylideneamino]-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6884975
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
CID 6082737
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6887064
4-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6888352

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)-(4-ethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide (CID 6867330) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide is CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2CC)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?
The InChIKey is ZRWFSGIWCHIUJC-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-6-30-23(19-10-12-20(13-11-19)25(3,4)5)28-29-24(30)33-17-22(31)27-26-16-18-8-14-21(15-9-18)32-7-2/h8-16H,6-7,17H2,1-5H3,(H,27,31)/b26-16+.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide?
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide has a molecular weight of 465.62 g/mol, XLogP of 4.90, 9 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)-(4-ethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6867330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).