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

C21H23N5O3S — CID 6887526

IUPAC2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2OC)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H23N5O3S/c1-4-26-20(15-9-11-17(28-2)12-10-15)24-25-21(26)30-14-19(27)23-22-13-16-7-5-6-8-18(16)29-3/h5-13H,4,14H2,1-3H3,(H,23,27)/b22-13+
InChIKeyIFOPOAFKHZMUGP-LPYMAVHISA-N
MW425.51 g/mol
LogP3.22
Rot. Bonds9

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

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide (PubChem CID 6887526) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
PubChem CID6887526
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)N/N=C/c2ccccc2OC)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C21H23N5O3S/c1-4-26-20(15-9-11-17(28-2)12-10-15)24-25-21(26)30-14-19(27)23-22-13-16-7-5-6-8-18(16)29-3/h5-13H,4,14H2,1-3H3,(H,23,27)/b22-13+
InChIKeyIFOPOAFKHZMUGP-LPYMAVHISA-N
XLogP3.22
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6885436
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methylphenyl)methylideneamino]acetamide
CID 6887081
N-[(E)-(2-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6884934
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136792665
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600
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-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6887064
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135641668
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
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1-methylpyrrol-2-yl)methylideneamino]acetamide
CID 1125409
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 6883617
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3274242

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide (CID 6887526) is 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide is CCn1c(SCC(=O)N/N=C/c2ccccc2OC)nnc1-c1ccc(OC)cc1.
What is the InChIKey of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is IFOPOAFKHZMUGP-LPYMAVHISA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-4-26-20(15-9-11-17(28-2)12-10-15)24-25-21(26)30-14-19(27)23-22-13-16-7-5-6-8-18(16)29-3/h5-13H,4,14H2,1-3H3,(H,23,27)/b22-13+.
What are the key properties of 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide?
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 425.51 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6887526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).