4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide

C13H14F2N4S — CID 81286578

IUPAC4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide
SMILESCCc1nc(CC)n(-c2c(F)cc(C(N)=S)cc2F)n1
InChIInChI=1S/C13H14F2N4S/c1-3-10-17-11(4-2)19(18-10)12-8(14)5-7(13(16)20)6-9(12)15/h5-6H,3-4H2,1-2H3,(H2,16,20)
InChIKeyBXHZDWYJANWMNQ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.30
Rot. Bonds4

About 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide

4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide (PubChem CID 81286578) has the molecular formula C13H14F2N4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide
PubChem CID81286578
Molecular FormulaC13H14F2N4S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide
SMILESCCc1nc(CC)n(-c2c(F)cc(C(N)=S)cc2F)n1
InChIInChI=1S/C13H14F2N4S/c1-3-10-17-11(4-2)19(18-10)12-8(14)5-7(13(16)20)6-9(12)15/h5-6H,3-4H2,1-2H3,(H2,16,20)
InChIKeyBXHZDWYJANWMNQ-UHFFFAOYSA-N
XLogP2.30
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide (CID 81286578) is 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide is CCc1nc(CC)n(-c2c(F)cc(C(N)=S)cc2F)n1.
What is the InChIKey of 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide?
The InChIKey is BXHZDWYJANWMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4S/c1-3-10-17-11(4-2)19(18-10)12-8(14)5-7(13(16)20)6-9(12)15/h5-6H,3-4H2,1-2H3,(H2,16,20).
What are the key properties of 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide?
4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide has a molecular weight of 296.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-diethyl-1,2,4-triazol-1-yl)-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).