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

C15H10F2N4S — CID 18285193

IUPAC4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(F)c1
InChIInChI=1S/C15H10F2N4S/c16-12-7-6-11(13(17)8-12)9-18-21-14(19-20-15(21)22)10-4-2-1-3-5-10/h1-9H,(H,20,22)/b18-9+
InChIKeyBOYWTZFTJWKDFC-GIJQJNRQSA-N
MW316.34 g/mol
LogP3.77
Rot. Bonds3

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

4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 18285193) has the molecular formula C15H10F2N4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID18285193
Molecular FormulaC15H10F2N4S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(F)c1
InChIInChI=1S/C15H10F2N4S/c16-12-7-6-11(13(17)8-12)9-18-21-14(19-20-15(21)22)10-4-2-1-3-5-10/h1-9H,(H,20,22)/b18-9+
InChIKeyBOYWTZFTJWKDFC-GIJQJNRQSA-N
XLogP3.77
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.77
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

4-[(Z)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 5390363
4-[(E)-(2-fluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6865934
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
3-(3-chlorophenyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859342
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
3-[4-(dimethylamino)phenyl]-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425413
4-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6859273
4-[(E)-(3-bromo-2,5-dihydroxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 167924490
3-(3-fluorophenyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9238840
3-(4-chlorophenyl)-4-[(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 939929

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 18285193) is 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is Fc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c(F)c1.
What is the InChIKey of 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BOYWTZFTJWKDFC-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H10F2N4S/c16-12-7-6-11(13(17)8-12)9-18-21-14(19-20-15(21)22)10-4-2-1-3-5-10/h1-9H,(H,20,22)/b18-9+.
What are the key properties of 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 316.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,4-difluorophenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 18285193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).