N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide

C25H23N7O2S — CID 171391927

IUPACN-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)nn1)Nc1ccccc1
InChIInChI=1S/C25H23N7O2S/c33-24(27-20-7-3-1-4-8-20)17-32-16-22(29-31-32)18-34-23-13-11-19(12-14-23)15-26-30-25(35)28-21-9-5-2-6-10-21/h1-16H,17-18H2,(H,27,33)(H2,28,30,35)/b26-15+
InChIKeyCDZUGTHREPGLTQ-CVKSISIWSA-N
MW485.57 g/mol
LogP3.82
Rot. Bonds9

About N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide

N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide (PubChem CID 171391927) has the molecular formula C25H23N7O2S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
PubChem CID171391927
Molecular FormulaC25H23N7O2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC NameN-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
SMILESO=C(Cn1cc(COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)nn1)Nc1ccccc1
InChIInChI=1S/C25H23N7O2S/c33-24(27-20-7-3-1-4-8-20)17-32-16-22(29-31-32)18-34-23-13-11-19(12-14-23)15-26-30-25(35)28-21-9-5-2-6-10-21/h1-16H,17-18H2,(H,27,33)(H2,28,30,35)/b26-15+
InChIKeyCDZUGTHREPGLTQ-CVKSISIWSA-N
XLogP3.82
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea
CID 5471837
2-[[2-[4-[(4-formylphenoxy)methyl]triazol-1-yl]acetyl]amino]benzamide
CID 155814179
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-phenylacetamide
CID 162648543
N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 38052244
1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56693861
N-(4-methylphenyl)-4-[4-(phenoxymethyl)triazol-1-yl]butanamide
CID 119055234
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
N-phenyl-N'-[(4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 3990065
N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
CID 6880296
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 3911922
2-[[1-(2-anilino-2-oxoethyl)triazol-4-yl]methyl]benzamide
CID 141324902

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide?
The IUPAC name of N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide (CID 171391927) is N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide.
What is the SMILES notation for N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide?
The canonical SMILES for N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide is O=C(Cn1cc(COc2ccc(/C=N/NC(=S)Nc3ccccc3)cc2)nn1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide?
The InChIKey is CDZUGTHREPGLTQ-CVKSISIWSA-N. The full InChI is InChI=1S/C25H23N7O2S/c33-24(27-20-7-3-1-4-8-20)17-32-16-22(29-31-32)18-34-23-13-11-19(12-14-23)15-26-30-25(35)28-21-9-5-2-6-10-21/h1-16H,17-18H2,(H,27,33)(H2,28,30,35)/b26-15+.
What are the key properties of N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide?
N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide is sourced from PubChem (CID 171391927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).