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

C26H25N5O3S — CID 6866857

IUPACN-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-18-4-10-21(11-5-18)31-25(20-8-14-23(34-3)15-9-20)29-30-26(31)35-17-24(32)28-27-16-19-6-12-22(33-2)13-7-19/h4-16H,17H2,1-3H3,(H,28,32)/b27-16+
InChIKeyBUZUXBGRNHBIGK-JVWAILMASA-N
MW487.59 g/mol
LogP4.50
Rot. Bonds9

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

N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 6866857) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID6866857
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-18-4-10-21(11-5-18)31-25(20-8-14-23(34-3)15-9-20)29-30-26(31)35-17-24(32)28-27-16-19-6-12-22(33-2)13-7-19/h4-16H,17H2,1-3H3,(H,28,32)/b27-16+
InChIKeyBUZUXBGRNHBIGK-JVWAILMASA-N
XLogP4.50
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.50
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

methyl 4-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 1385153
2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6863485
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6867512
4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6879124
2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1419224
methyl 4-[(E)-[[2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoate
CID 6866691
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135642097
N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136757688
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 6872291
4-[[[2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 1401780
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6865909

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 6866857) is N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is BUZUXBGRNHBIGK-JVWAILMASA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-18-4-10-21(11-5-18)31-25(20-8-14-23(34-3)15-9-20)29-30-26(31)35-17-24(32)28-27-16-19-6-12-22(33-2)13-7-19/h4-16H,17H2,1-3H3,(H,28,32)/b27-16+.
What are the key properties of N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.59 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6866857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).