3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H17FN4S — CID 22525071

IUPAC3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c(C=Nn2c(-c3ccccc3F)n[nH]c2=S)c(C)c1
InChIInChI=1S/C18H17FN4S/c1-11-8-12(2)15(13(3)9-11)10-20-23-17(21-22-18(23)24)14-6-4-5-7-16(14)19/h4-10H,1-3H3,(H,22,24)
InChIKeyFALKZMMXOBAQOA-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.55
Rot. Bonds3

About 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 22525071) has the molecular formula C18H17FN4S and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID22525071
Molecular FormulaC18H17FN4S
Molecular Weight340.43 g/mol
Exact Mass340.12
IUPAC Name3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1cc(C)c(C=Nn2c(-c3ccccc3F)n[nH]c2=S)c(C)c1
InChIInChI=1S/C18H17FN4S/c1-11-8-12(2)15(13(3)9-11)10-20-23-17(21-22-18(23)24)14-6-4-5-7-16(14)19/h4-10H,1-3H3,(H,22,24)
InChIKeyFALKZMMXOBAQOA-UHFFFAOYSA-N
XLogP4.55
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(2-fluorophenyl)-4-[(E)-(3-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859238
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 45114740
3-(2-fluorophenyl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5422205
4-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135811449
3-(2-fluorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630424
4-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135485996
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 5423287
4-[(Z)-[3-(2-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
CID 5422159
3-(2-fluorophenyl)-4-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135613196
3-(2-fluorophenyl)-4-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1051717
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 22525071) is 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1cc(C)c(C=Nn2c(-c3ccccc3F)n[nH]c2=S)c(C)c1.
What is the InChIKey of 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FALKZMMXOBAQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4S/c1-11-8-12(2)15(13(3)9-11)10-20-23-17(21-22-18(23)24)14-6-4-5-7-16(14)19/h4-10H,1-3H3,(H,22,24).
What are the key properties of 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 340.43 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 22525071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).