4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C10H7F3N4O2S — CID 135576045

IUPAC4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)cc1O
InChIInChI=1S/C10H7F3N4O2S/c11-10(12,13)8-15-16-9(20)17(8)14-4-5-1-2-6(18)7(19)3-5/h1-4,18-19H,(H,16,20)/b14-4+
InChIKeyNPRXCBBAGMDFOH-LNKIKWGQSA-N
MW304.25 g/mol
LogP2.25
Rot. Bonds2

About 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135576045) has the molecular formula C10H7F3N4O2S and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID135576045
Molecular FormulaC10H7F3N4O2S
Molecular Weight304.25 g/mol
Exact Mass304.02
IUPAC Name4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)cc1O
InChIInChI=1S/C10H7F3N4O2S/c11-10(12,13)8-15-16-9(20)17(8)14-4-5-1-2-6(18)7(19)3-5/h1-4,18-19H,(H,16,20)/b14-4+
InChIKeyNPRXCBBAGMDFOH-LNKIKWGQSA-N
XLogP2.25
TPSA86.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]thiourea
CID 135488445
2-methoxy-5-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenol
CID 6858452
3-cyclopropyl-4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
CID 135425316
[(Z)-(3,4-dihydroxyphenyl)methyleneamino]thiourea
CID 135459389
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazol-5-one
CID 137133355
4-amino-3-[(2E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 177375965
4-amino-3-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 177375968
4-amino-3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 177375980
4-{[(3-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}phenol
CID 135490154
(E)-2-ethoxy-4-(((3-mercapto-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl)imino)methyl)phenol
CID 135505304
4-(((3-Mercapto-5-(3-ME-phenyl)-4H-1,2,4-triazol-4-YL)imino)ME)-1,2-benzenediol
CID 135630545
4-(((3-(2-F-Phenyl)-5-mercapto-4H-1,2,4-triazol-4-YL)imino)ME)-1,2-benzenediol
CID 135651113

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 135576045) is 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(/C=N/n2c(C(F)(F)F)n[nH]c2=S)cc1O.
What is the InChIKey of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NPRXCBBAGMDFOH-LNKIKWGQSA-N. The full InChI is InChI=1S/C10H7F3N4O2S/c11-10(12,13)8-15-16-9(20)17(8)14-4-5-1-2-6(18)7(19)3-5/h1-4,18-19H,(H,16,20)/b14-4+.
What are the key properties of 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 304.25 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135576045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).