2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide

C26H33N5O4S — CID 6082737

IUPAC2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
SMILESCCCCCOc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2CC)cc1
InChIInChI=1S/C26H33N5O4S/c1-5-7-8-15-35-21-12-9-19(10-13-21)17-27-28-24(32)18-36-26-30-29-25(31(26)6-2)20-11-14-22(33-3)23(16-20)34-4/h9-14,16-17H,5-8,15,18H2,1-4H3,(H,28,32)/b27-17-
InChIKeyAFHKMHKJZBNWFE-PKAZHMFMSA-N
MW511.65 g/mol
LogP4.79
Rot. Bonds14

About 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide

2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide (PubChem CID 6082737) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
PubChem CID6082737
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide
SMILESCCCCCOc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2CC)cc1
InChIInChI=1S/C26H33N5O4S/c1-5-7-8-15-35-21-12-9-19(10-13-21)17-27-28-24(32)18-36-26-30-29-25(31(26)6-2)20-11-14-22(33-3)23(16-20)34-4/h9-14,16-17H,5-8,15,18H2,1-4H3,(H,28,32)/b27-17-
InChIKeyAFHKMHKJZBNWFE-PKAZHMFMSA-N
XLogP4.79
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 6886258
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4509091
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 4509604
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135598960
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6886598
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6887064
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 6883617
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135635829
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6867330
2-[2-[(Z)-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6134058
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5443957
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6887526

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide (CID 6082737) is 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide is CCCCCOc1ccc(/C=N\NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2CC)cc1.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide?
The InChIKey is AFHKMHKJZBNWFE-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-5-7-8-15-35-21-12-9-19(10-13-21)17-27-28-24(32)18-36-26-30-29-25(31(26)6-2)20-11-14-22(33-3)23(16-20)34-4/h9-14,16-17H,5-8,15,18H2,1-4H3,(H,28,32)/b27-17-.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide?
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide has a molecular weight of 511.65 g/mol, XLogP of 4.79, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-pentoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6082737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).