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

C13H15N5O2S — CID 135446842

IUPACN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC/C(=N\NC(=O)CSc1n[nH]c(C)n1)c1ccccc1O
InChIInChI=1S/C13H15N5O2S/c1-8(10-5-3-4-6-11(10)19)15-17-12(20)7-21-13-14-9(2)16-18-13/h3-6,19H,7H2,1-2H3,(H,17,20)(H,14,16,18)/b15-8+
InChIKeyXOGBIDSVEDDVNG-OVCLIPMQSA-N
MW305.36 g/mol
LogP1.45
Rot. Bonds5

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

N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 135446842) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID135446842
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC/C(=N\NC(=O)CSc1n[nH]c(C)n1)c1ccccc1O
InChIInChI=1S/C13H15N5O2S/c1-8(10-5-3-4-6-11(10)19)15-17-12(20)7-21-13-14-9(2)16-18-13/h3-6,19H,7H2,1-2H3,(H,17,20)(H,14,16,18)/b15-8+
InChIKeyXOGBIDSVEDDVNG-OVCLIPMQSA-N
XLogP1.45
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.45
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-[(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
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135446843
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135446844
((5-(2-Hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 366164
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
2-[(5-allylsulfanyl-1H-1,2,4-triazol-3-yl)methyl]phenol
CID 129907349
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N'-[(1E)-1-(2-hydroxyphenyl)ethylidene]acetohydrazide
CID 135544925
4-[[3-(2-imino-2-phenylethyl)sulfanyl-1H-1,2,4-triazol-5-yl]methyl]phenol
CID 143479734

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 135446842) is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is C/C(=N\NC(=O)CSc1n[nH]c(C)n1)c1ccccc1O.
What is the InChIKey of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XOGBIDSVEDDVNG-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H15N5O2S/c1-8(10-5-3-4-6-11(10)19)15-17-12(20)7-21-13-14-9(2)16-18-13/h3-6,19H,7H2,1-2H3,(H,17,20)(H,14,16,18)/b15-8+.
What are the key properties of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 305.36 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135446842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).