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

C25H31N5O3S — CID 1391695

IUPAC2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(OC)cc2OC)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N5O3S/c1-7-30-23(17-8-11-19(12-9-17)25(2,3)4)28-29-24(30)34-16-22(31)27-26-15-18-10-13-20(32-5)14-21(18)33-6/h8-15H,7,16H2,1-6H3,(H,27,31)
InChIKeyWULFGTQCNKSJBD-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.52
Rot. Bonds9

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

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 1391695) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID1391695
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(OC)cc2OC)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H31N5O3S/c1-7-30-23(17-8-11-19(12-9-17)25(2,3)4)28-29-24(30)34-16-22(31)27-26-15-18-10-13-20(32-5)14-21(18)33-6/h8-15H,7,16H2,1-6H3,(H,27,31)
InChIKeyWULFGTQCNKSJBD-UHFFFAOYSA-N
XLogP4.52
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.52
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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6884845
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6887526
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6885436
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 6867330
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)-(2-methylphenyl)methylideneamino]acetamide
CID 6887081
2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,6-trimethoxyphenyl)methylideneamino]acetamide
CID 4509604
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3274242
N-[(E)-(2-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6884934
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6887063
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 41201173
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136792665

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide (CID 1391695) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide is CCn1c(SCC(=O)NN=Cc2ccc(OC)cc2OC)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-[(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is WULFGTQCNKSJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-7-30-23(17-8-11-19(12-9-17)25(2,3)4)28-29-24(30)34-16-22(31)27-26-15-18-10-13-20(32-5)14-21(18)33-6/h8-15H,7,16H2,1-6H3,(H,27,31).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide?
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 481.62 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(2,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 1391695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).