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

C14H17N5O2S — CID 135446844

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCc1nc(SCC(=O)N/N=C(\C)c2ccccc2O)n[nH]1
InChIInChI=1S/C14H17N5O2S/c1-3-12-15-14(19-17-12)22-8-13(21)18-16-9(2)10-6-4-5-7-11(10)20/h4-7,20H,3,8H2,1-2H3,(H,18,21)(H,15,17,19)/b16-9+
InChIKeyDRHXGUCAIUDCQK-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-(2-hydroxyphenyl)ethylideneamino]acetamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135446844) 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-(2-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135446844
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-(2-hydroxyphenyl)ethylideneamino]acetamide
SMILESCCc1nc(SCC(=O)N/N=C(\C)c2ccccc2O)n[nH]1
InChIInChI=1S/C14H17N5O2S/c1-3-12-15-14(19-17-12)22-8-13(21)18-16-9(2)10-6-4-5-7-11(10)20/h4-7,20H,3,8H2,1-2H3,(H,18,21)(H,15,17,19)/b16-9+
InChIKeyDRHXGUCAIUDCQK-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_A(479)', '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-Cyclohexyl-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856410
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-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135446843
((5-(2-Hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 366164
2-[3-[2-(dimethylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol
CID 136245162
2-[3-[2-(diethylamino)ethylsulfanyl]-1H-1,2,4-triazol-5-yl]phenol
CID 136245163
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-(2-Hydroxyphenyl)-4-methyl-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 1154539

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide (CID 135446844) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide is CCc1nc(SCC(=O)N/N=C(\C)c2ccccc2O)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is DRHXGUCAIUDCQK-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)10-6-4-5-7-11(10)20/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-(2-hydroxyphenyl)ethylideneamino]acetamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(2-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-(2-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135446844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).