3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C16H13FN4O2S — CID 936384

IUPAC3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C16H13FN4O2S/c1-23-13-4-2-3-11(14(13)22)9-18-21-15(19-20-16(21)24)10-5-7-12(17)8-6-10/h2-9,22H,1H3,(H,20,24)
InChIKeySJRUTJNIGUJUFW-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.34
Rot. Bonds4

About 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 936384) has the molecular formula C16H13FN4O2S and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID936384
Molecular FormulaC16H13FN4O2S
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c1O
InChIInChI=1S/C16H13FN4O2S/c1-23-13-4-2-3-11(14(13)22)9-18-21-15(19-20-16(21)24)10-5-7-12(17)8-6-10/h2-9,22H,1H3,(H,20,24)
InChIKeySJRUTJNIGUJUFW-UHFFFAOYSA-N
XLogP3.34
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.34
H-Bond Donors ≤ 52
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1389025
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 950761
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1416204
4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 135433849
3-(4-chlorophenyl)-4-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1415188
4-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135650999
3-(4-fluorophenyl)-4-[(2,4,6-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23376133
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5421077
3-[4-(difluoromethoxy)phenyl]-4-[(2,3-dimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4046174
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 136739210

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 936384) is 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(C=Nn2c(-c3ccc(F)cc3)n[nH]c2=S)c1O.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SJRUTJNIGUJUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2S/c1-23-13-4-2-3-11(14(13)22)9-18-21-15(19-20-16(21)24)10-5-7-12(17)8-6-10/h2-9,22H,1H3,(H,20,24).
What are the key properties of 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 344.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 936384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).