4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

C11H11ClN4OS — CID 135488906

IUPAC4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C11H11ClN4OS/c1-2-10-14-15-11(18)16(10)13-6-7-5-8(12)3-4-9(7)17/h3-6,17H,2H2,1H3,(H,15,18)/b13-6+
InChIKeyNEOAOSQNNJQWIX-AWNIVKPZSA-N
MW282.76 g/mol
LogP2.74
Rot. Bonds3

About 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione

4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 135488906) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID135488906
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1O
InChIInChI=1S/C11H11ClN4OS/c1-2-10-14-15-11(18)16(10)13-6-7-5-8(12)3-4-9(7)17/h3-6,17H,2H2,1H3,(H,15,18)/b13-6+
InChIKeyNEOAOSQNNJQWIX-AWNIVKPZSA-N
XLogP2.74
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-hydroxybenzaldehyde thiosemicarbazone
CID 135445342
4-Chloro-2-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)phenol (6)
CID 137138790
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135452580
1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea
CID 155555725
N1-Ethyl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472962
3-[(2E)-2-(5-chloro-2-hydroxybenzylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5(4H)-one
CID 135567721
3-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 6859380
4-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135603280
2-Allyl-6-(((3-(3-chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)phenol
CID 135616125
2-(((3-(2-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630445
2-(((3-(3-Chlorophenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630575

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione (CID 135488906) is 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1/N=C/c1cc(Cl)ccc1O.
What is the InChIKey of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NEOAOSQNNJQWIX-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-2-10-14-15-11(18)16(10)13-6-7-5-8(12)3-4-9(7)17/h3-6,17H,2H2,1H3,(H,15,18)/b13-6+.
What are the key properties of 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 282.76 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135488906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).