3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione

C14H11FN4O2S — CID 143232501

IUPAC3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2ccc(NF)cc2)c(O)c1
InChIInChI=1S/C14H11FN4O2S/c15-16-8-1-3-9(4-2-8)19-13(17-18-14(19)22)11-6-5-10(20)7-12(11)21/h1-7,16,20-21H,(H,18,22)
InChIKeyGSOUBETWQICLBO-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.30
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 143232501) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID143232501
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2ccc(NF)cc2)c(O)c1
InChIInChI=1S/C14H11FN4O2S/c15-16-8-1-3-9(4-2-8)19-13(17-18-14(19)22)11-6-5-10(20)7-12(11)21/h1-7,16,20-21H,(H,18,22)
InChIKeyGSOUBETWQICLBO-UHFFFAOYSA-N
XLogP3.30
TPSA86.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143289776
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
3-(4-hydroxy-2-methylphenyl)-4-(5-hydroxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136620807
3-(2,4-dihydroxyphenyl)-4-(2-propan-2-yl-1H-indol-4-yl)-1H-1,2,4-triazole-5-thione
CID 137147853
4-(4-chloro-3-methyl-3,4-dihydronaphthalen-1-yl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136597464
3-(2,4-dihydroxyphenyl)-4-(1-propan-2-ylindol-4-yl)-1H-1,2,4-triazole-5-thione
CID 135466513
4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 142163527
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586
5-tert-butyl-2,4-dihydroxybenzoic acid;3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione;2,4-dihydroxybenzoic acid
CID 162204595

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione (CID 143232501) is 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2-c2ccc(NF)cc2)c(O)c1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GSOUBETWQICLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-16-8-1-3-9(4-2-8)19-13(17-18-14(19)22)11-6-5-10(20)7-12(11)21/h1-7,16,20-21H,(H,18,22).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 318.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143232501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).