3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

C19H13FN4OS — CID 135651110

IUPAC3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc2ccccc2c1/C=N/n1c(-c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C19H13FN4OS/c20-14-8-5-13(6-9-14)18-22-23-19(26)24(18)21-11-16-15-4-2-1-3-12(15)7-10-17(16)25/h1-11,25H,(H,23,26)/b21-11+
InChIKeyWFDYNILXKVZQRT-SRZZPIQSSA-N
MW364.41 g/mol
LogP4.49
Rot. Bonds3

About 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135651110) has the molecular formula C19H13FN4OS and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135651110
Molecular FormulaC19H13FN4OS
Molecular Weight364.41 g/mol
Exact Mass364.08
IUPAC Name3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESOc1ccc2ccccc2c1/C=N/n1c(-c2ccc(F)cc2)n[nH]c1=S
InChIInChI=1S/C19H13FN4OS/c20-14-8-5-13(6-9-14)18-22-23-19(26)24(18)21-11-16-15-4-2-1-3-12(15)7-10-17(16)25/h1-11,25H,(H,23,26)/b21-11+
InChIKeyWFDYNILXKVZQRT-SRZZPIQSSA-N
XLogP4.49
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.49
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

4-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[1-(6-methoxynaphthalen-2-yl)ethyl]-1H-1,2,4-triazole-5-thione
CID 145979101
1-{[(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135490168
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
2-[(3-Mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-6-methyl-phenol
CID 135536434
3-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)-2-naphthalenone
CID 860814
1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 145420209
4-(((3-Mercapto-5-(2-methylphenyl)-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135495525
3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
CID 135665921
4-cyclohexyl-3-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]-1H-1,2,4-triazole-5-thione
CID 135665926
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135828358
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzenecarbothioamide
CID 136124351
4-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136227770

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135651110) is 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is Oc1ccc2ccccc2c1/C=N/n1c(-c2ccc(F)cc2)n[nH]c1=S.
What is the InChIKey of 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is WFDYNILXKVZQRT-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H13FN4OS/c20-14-8-5-13(6-9-14)18-22-23-19(26)24(18)21-11-16-15-4-2-1-3-12(15)7-10-17(16)25/h1-11,25H,(H,23,26)/b21-11+.
What are the key properties of 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 364.41 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135651110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).