N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C19H19N5O3S — CID 1125387

IUPACN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N5O3S/c1-2-24-18(14-6-4-3-5-7-14)22-23-19(24)28-12-17(27)21-20-11-13-8-9-15(25)16(26)10-13/h3-11,25-26H,2,12H2,1H3,(H,21,27)
InChIKeyBSOSLNQMEYBVRF-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.62
Rot. Bonds7

About N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 1125387) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID1125387
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NN=Cc2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIInChI=1S/C19H19N5O3S/c1-2-24-18(14-6-4-3-5-7-14)22-23-19(24)28-12-17(27)21-20-11-13-8-9-15(25)16(26)10-13/h3-11,25-26H,2,12H2,1H3,(H,21,27)
InChIKeyBSOSLNQMEYBVRF-UHFFFAOYSA-N
XLogP2.62
TPSA112.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641659
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 136757645
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135822481
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 135544917
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(4-phenylphenyl)methylideneamino]acetamide
CID 6867555
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125359
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 1125389
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1125384
2-[[4-(4-bromophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135641600
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135544899
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 4255519
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 136757744

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 1125387) is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NN=Cc2ccc(O)c(O)c2)nnc1-c1ccccc1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is BSOSLNQMEYBVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-2-24-18(14-6-4-3-5-7-14)22-23-19(24)28-12-17(27)21-20-11-13-8-9-15(25)16(26)10-13/h3-11,25-26H,2,12H2,1H3,(H,21,27).
What are the key properties of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1125387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).