2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide

C14H17N5O2S — CID 135446843

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCc1nc(SCC(=O)N/N=C(\C)c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C14H17N5O2S/c1-3-12-15-14(19-17-12)22-8-13(21)18-16-9(2)10-4-6-11(20)7-5-10/h4-7,20H,3,8H2,1-2H3,(H,18,21)(H,15,17,19)/b16-9+
InChIKeyZCICBEZLOQHARV-CXUHLZMHSA-N
MW319.39 g/mol
LogP1.71
Rot. Bonds6

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135446843) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135446843
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCc1nc(SCC(=O)N/N=C(\C)c2ccc(O)cc2)n[nH]1
InChIInChI=1S/C14H17N5O2S/c1-3-12-15-14(19-17-12)22-8-13(21)18-16-9(2)10-4-6-11(20)7-5-10/h4-7,20H,3,8H2,1-2H3,(H,18,21)(H,15,17,19)/b16-9+
InChIKeyZCICBEZLOQHARV-CXUHLZMHSA-N
XLogP1.71
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 135407354
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
CID 135407379
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 135411239
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
CID 135446842
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135446844
((4-((4-Hydroxybenzylidene)amino)-5-ME-4H-1,2,4-triazol-3-YL)thio)acetic acid
CID 135558976
((5-(4-Hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 362208
4-[3-[2-(dimethylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol
CID 136240172
1-[[5-(3-fluoro-4-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 137141193
4-[(5-allylsulfanyl-1H-1,2,4-triazol-3-yl)methyl]phenol
CID 121454551
4-[(5-prop-2-ynylsulfanyl-1H-1,2,4-triazol-3-yl)methyl]phenol
CID 121454557
2-[(5-allylsulfanyl-1H-1,2,4-triazol-3-yl)methyl]phenol
CID 129907349

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide (CID 135446843) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide is CCc1nc(SCC(=O)N/N=C(\C)c2ccc(O)cc2)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is ZCICBEZLOQHARV-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-3-12-15-14(19-17-12)22-8-13(21)18-16-9(2)10-4-6-11(20)7-5-10/h4-7,20H,3,8H2,1-2H3,(H,18,21)(H,15,17,19)/b16-9+.
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 319.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135446843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).