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

C30H33N5O3S — CID 6884845

IUPAC2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C30H33N5O3S/c1-20-7-14-24(15-8-20)35-28(21-9-12-23(13-10-21)30(2,3)4)33-34-29(35)39-19-27(36)32-31-18-22-11-16-25(37-5)17-26(22)38-6/h7-18H,19H2,1-6H3,(H,32,36)/b31-18+
InChIKeySHBBRYFXLNFRBM-FDAWAROLSA-N
MW543.69 g/mol
LogP5.80
Rot. Bonds9

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

2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 6884845) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID6884845
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C30H33N5O3S/c1-20-7-14-24(15-8-20)35-28(21-9-12-23(13-10-21)30(2,3)4)33-34-29(35)39-19-27(36)32-31-18-22-11-16-25(37-5)17-26(22)38-6/h7-18H,19H2,1-6H3,(H,32,36)/b31-18+
InChIKeySHBBRYFXLNFRBM-FDAWAROLSA-N
XLogP5.80
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.80
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-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6867271
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-[(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 1391695
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1391162
2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 6868551
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6862855
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6868277
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642071
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865909
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6284079
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6866857
N-[(2-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1389600

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide (CID 6884845) is 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is SHBBRYFXLNFRBM-FDAWAROLSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-20-7-14-24(15-8-20)35-28(21-9-12-23(13-10-21)30(2,3)4)33-34-29(35)39-19-27(36)32-31-18-22-11-16-25(37-5)17-26(22)38-6/h7-18H,19H2,1-6H3,(H,32,36)/b31-18+.
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide?
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 543.69 g/mol, XLogP of 5.80, 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-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6884845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).