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

C10H7F3N4S — CID 19580858

IUPAC3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(C(F)F)n[nH]c1=S
InChIInChI=1S/C10H7F3N4S/c11-7-4-2-1-3-6(7)5-14-17-9(8(12)13)15-16-10(17)18/h1-5,8H,(H,16,18)/b14-5+
InChIKeyLVWBFOKKZAXNAR-LHHJGKSTSA-N
MW272.25 g/mol
LogP2.90
Rot. Bonds3

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

3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19580858) has the molecular formula C10H7F3N4S and a molecular weight of 272.25 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19580858
Molecular FormulaC10H7F3N4S
Molecular Weight272.25 g/mol
Exact Mass272.03
IUPAC Name3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFc1ccccc1/C=N/n1c(C(F)F)n[nH]c1=S
InChIInChI=1S/C10H7F3N4S/c11-7-4-2-1-3-6(7)5-14-17-9(8(12)13)15-16-10(17)18/h1-5,8H,(H,16,18)/b14-5+
InChIKeyLVWBFOKKZAXNAR-LHHJGKSTSA-N
XLogP2.90
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.90
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'}

Analyze 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[(2-fluorophenyl)methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 4562191
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 7672861
4-[(2-fluorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1416645
3-pentan-3-yl-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519530
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390452
3-(3-fluorophenyl)-4-[(Z)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9239138
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
4-[(E)-(2-fluorophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858312
4-[(E)-(2-bromophenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 6895471

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19580858) is 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Fc1ccccc1/C=N/n1c(C(F)F)n[nH]c1=S.
What is the InChIKey of 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LVWBFOKKZAXNAR-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H7F3N4S/c11-7-4-2-1-3-6(7)5-14-17-9(8(12)13)15-16-10(17)18/h1-5,8H,(H,16,18)/b14-5+.
What are the key properties of 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 272.25 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(E)-(2-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19580858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).