3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide

C26H24ClN5O3S — CID 10506182

IUPAC3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1
InChIInChI=1S/C26H24ClN5O3S/c1-34-22-11-7-19(8-12-22)17-28-29-25(33)15-16-31-26(36)32(21-5-3-2-4-6-21)24(30-31)18-35-23-13-9-20(27)10-14-23/h2-14,17H,15-16,18H2,1H3,(H,29,33)/b28-17+
InChIKeyIUDDZQIVYUADCJ-OGLMXYFKSA-N
MW522.03 g/mol
LogP5.18
Rot. Bonds10

About 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide

3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide (PubChem CID 10506182) has the molecular formula C26H24ClN5O3S and a molecular weight of 522.03 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
PubChem CID10506182
Molecular FormulaC26H24ClN5O3S
Molecular Weight522.03 g/mol
Exact Mass521.13
IUPAC Name3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(/C=N/NC(=O)CCn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1
InChIInChI=1S/C26H24ClN5O3S/c1-34-22-11-7-19(8-12-22)17-28-29-25(33)15-16-31-26(36)32(21-5-3-2-4-6-21)24(30-31)18-35-23-13-9-20(27)10-14-23/h2-14,17H,15-16,18H2,1H3,(H,29,33)/b28-17+
InChIKeyIUDDZQIVYUADCJ-OGLMXYFKSA-N
XLogP5.18
TPSA82.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.18
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]butanediamide
CID 6869271
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6888016
2-(4-methoxyphenoxy)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6386524
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
N,N'-bis[(4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 3730577
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
N-[(4-phenylmethoxyphenyl)methylideneamino]hexadecanamide
CID 3861652
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]dodecanamide
CID 6302563
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6891869
2-[4-(6-chloro-4-phenylquinolin-2-yl)phenoxy]-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 6883884
3-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 17337611

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide (CID 10506182) is 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide is COc1ccc(/C=N/NC(=O)CCn2nc(COc3ccc(Cl)cc3)n(-c3ccccc3)c2=S)cc1.
What is the InChIKey of 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is IUDDZQIVYUADCJ-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H24ClN5O3S/c1-34-22-11-7-19(8-12-22)17-28-29-25(33)15-16-31-26(36)32(21-5-3-2-4-6-21)24(30-31)18-35-23-13-9-20(27)10-14-23/h2-14,17H,15-16,18H2,1H3,(H,29,33)/b28-17+.
What are the key properties of 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide?
3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 522.03 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenoxy)methyl]-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 10506182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).