N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C12H13N5O2S — CID 135411239

IUPACN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC/C(=N\NC(=O)CSc1ncn[nH]1)c1ccccc1O
InChIInChI=1S/C12H13N5O2S/c1-8(9-4-2-3-5-10(9)18)15-16-11(19)6-20-12-13-7-14-17-12/h2-5,7,18H,6H2,1H3,(H,16,19)(H,13,14,17)/b15-8+
InChIKeyNLFWPIUKLZAAFU-OVCLIPMQSA-N
MW291.34 g/mol
LogP1.14
Rot. Bonds5

About N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 135411239) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID135411239
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC NameN-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESC/C(=N\NC(=O)CSc1ncn[nH]1)c1ccccc1O
InChIInChI=1S/C12H13N5O2S/c1-8(9-4-2-3-5-10(9)18)15-16-11(19)6-20-12-13-7-14-17-12/h2-5,7,18H,6H2,1H3,(H,16,19)(H,13,14,17)/b15-8+
InChIKeyNLFWPIUKLZAAFU-OVCLIPMQSA-N
XLogP1.14
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.14
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)-(3-hydroxyphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71459450
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-[(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
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135446844
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 136239049
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 136239051
2-[1-(1h-[1,2,4]Triazol-3-ylimino)-ethyl]-phenol
CID 137279451
2-[(1Z)-N-(1H-1,2,4-Triazol-3-yl)ethanimidoyl]-phenol
CID 137317833
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenol
CID 91207528
N-[1-(2-hydroxyphenyl)ethylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 934680

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 135411239) is N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is C/C(=N\NC(=O)CSc1ncn[nH]1)c1ccccc1O.
What is the InChIKey of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is NLFWPIUKLZAAFU-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-8(9-4-2-3-5-10(9)18)15-16-11(19)6-20-12-13-7-14-17-12/h2-5,7,18H,6H2,1H3,(H,16,19)(H,13,14,17)/b15-8+.
What are the key properties of N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 291.34 g/mol, XLogP of 1.14, 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-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 135411239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).