3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

C25H23N5O3S — CID 6165821

IUPAC3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
SMILESCOc1ccc(-c2[nH]nc(SCC(=O)N/N=C(/C)c3cccc([O-])c3)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-17(19-7-6-10-21(31)15-19)26-27-23(32)16-34-25-29-28-24(18-11-13-22(33-2)14-12-18)30(25)20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H2,27,31,32)/b26-17-
InChIKeyPVMKAPASTBMOBD-ONUIUJJFSA-N
MW473.56 g/mol
LogP3.07
Rot. Bonds8

About 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate

3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (PubChem CID 6165821) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.

Molecular Properties

Compound Name3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
PubChem CID6165821
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
SMILESCOc1ccc(-c2[nH]nc(SCC(=O)N/N=C(/C)c3cccc([O-])c3)[n+]2-c2ccccc2)cc1
InChIInChI=1S/C25H23N5O3S/c1-17(19-7-6-10-21(31)15-19)26-27-23(32)16-34-25-29-28-24(18-11-13-22(33-2)14-12-18)30(25)20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H2,27,31,32)/b26-17-
InChIKeyPVMKAPASTBMOBD-ONUIUJJFSA-N
XLogP3.07
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
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'}

Analyze 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate with MolForge

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Related Compounds

4-[(Z)-N-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 6277921
N-[1-(4-hydroxyphenyl)propylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 4649542
2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 135651061
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-2-[[4-(4-methylphenyl)-5-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135650829
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(3-hydroxyphenyl)ethylideneamino]acetamide
CID 4240673
2-[[[2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenolate
CID 3950139
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetamide
CID 135632090
4-[(E)-N-[[2-[[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-ethylcarbonimidoyl]phenolate
CID 6038578
2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 5122186
4-[N-[[2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate
CID 4237084
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 3884847
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

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
The IUPAC name of 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate (CID 6165821) is 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate.
What is the SMILES notation for 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
The canonical SMILES for 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is COc1ccc(-c2[nH]nc(SCC(=O)N/N=C(/C)c3cccc([O-])c3)[n+]2-c2ccccc2)cc1.
What is the InChIKey of 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
The InChIKey is PVMKAPASTBMOBD-ONUIUJJFSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-17(19-7-6-10-21(31)15-19)26-27-23(32)16-34-25-29-28-24(18-11-13-22(33-2)14-12-18)30(25)20-8-4-3-5-9-20/h3-15H,16H2,1-2H3,(H2,27,31,32)/b26-17-.
What are the key properties of 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate?
3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate has a molecular weight of 473.56 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-[[2-[[5-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]amino]-C-methylcarbonimidoyl]phenolate is sourced from PubChem (CID 6165821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).