2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide

C25H24N5O3S+ — CID 3305725

IUPAC2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(-[n+]2c(SCC(=O)NN=Cc3cccc(O)c3)n[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-2-33-22-13-11-20(12-14-22)30-24(19-8-4-3-5-9-19)28-29-25(30)34-17-23(32)27-26-16-18-7-6-10-21(31)15-18/h3-16H,2,17H2,1H3,(H2,27,31,32)/p+1
InChIKeyJNDZBVRRRLVCON-UHFFFAOYSA-O
MW474.57 g/mol
LogP3.70
Rot. Bonds9

About 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide

2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 3305725) has the molecular formula C25H24N5O3S+ and a molecular weight of 474.57 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
PubChem CID3305725
Molecular FormulaC25H24N5O3S+
Molecular Weight474.57 g/mol
Exact Mass474.16
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1ccc(-[n+]2c(SCC(=O)NN=Cc3cccc(O)c3)n[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-2-33-22-13-11-20(12-14-22)30-24(19-8-4-3-5-9-19)28-29-25(30)34-17-23(32)27-26-16-18-7-6-10-21(31)15-18/h3-16H,2,17H2,1H3,(H2,27,31,32)/p+1
InChIKeyJNDZBVRRRLVCON-UHFFFAOYSA-O
XLogP3.70
TPSA103.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 5219264
2-ethoxy-6-[(E)-[[2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 53367549
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 4011415
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135630283
2-ethoxy-4-[[[2-[[5-(4-methylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3448830
2-hydroxy-4-[(E)-[[2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 135613645
4-[(E)-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-ethoxyphenolate
CID 46924591
2-[(Z)-[[2-[[5-(4-chlorophenyl)-4-(4-ethoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]benzoic acid
CID 6089165
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 5122980
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135954401
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135630120
4-[(E)-[[2-[[4,5-bis(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]-2-hydroxyphenolate
CID 135630130

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide (CID 3305725) is 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide is CCOc1ccc(-[n+]2c(SCC(=O)NN=Cc3cccc(O)c3)n[nH]c2-c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is JNDZBVRRRLVCON-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N5O3S/c1-2-33-22-13-11-20(12-14-22)30-24(19-8-4-3-5-9-19)28-29-25(30)34-17-23(32)27-26-16-18-7-6-10-21(31)15-18/h3-16H,2,17H2,1H3,(H2,27,31,32)/p+1.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide?
2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 474.57 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(3-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 3305725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).