5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide

C12H13FN4S — CID 107879650

IUPAC5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1nc(C)n(Cc2ccc(F)c(C(N)=S)c2)n1
InChIInChI=1S/C12H13FN4S/c1-7-15-8(2)17(16-7)6-9-3-4-11(13)10(5-9)12(14)18/h3-5H,6H2,1-2H3,(H2,14,18)
InChIKeyGTRIYWWCPITNGM-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.72
Rot. Bonds3

About 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879650) has the molecular formula C12H13FN4S and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879650
Molecular FormulaC12H13FN4S
Molecular Weight264.33 g/mol
Exact Mass264.08
IUPAC Name5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
SMILESCc1nc(C)n(Cc2ccc(F)c(C(N)=S)c2)n1
InChIInChI=1S/C12H13FN4S/c1-7-15-8(2)17(16-7)6-9-3-4-11(13)10(5-9)12(14)18/h3-5H,6H2,1-2H3,(H2,14,18)
InChIKeyGTRIYWWCPITNGM-UHFFFAOYSA-N
XLogP1.72
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide (CID 107879650) is 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide is Cc1nc(C)n(Cc2ccc(F)c(C(N)=S)c2)n1.
What is the InChIKey of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is GTRIYWWCPITNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4S/c1-7-15-8(2)17(16-7)6-9-3-4-11(13)10(5-9)12(14)18/h3-5H,6H2,1-2H3,(H2,14,18).
What are the key properties of 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide?
5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 264.33 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).