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

C11H11FN4S — CID 61345924

IUPAC4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide
SMILESCc1nc(C)n(-c2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C11H11FN4S/c1-6-14-7(2)16(15-6)10-4-3-8(11(13)17)5-9(10)12/h3-5H,1-2H3,(H2,13,17)
InChIKeyTZEJWAFJOGYNKX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.66
Rot. Bonds2

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

4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 61345924) has the molecular formula C11H11FN4S and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID61345924
Molecular FormulaC11H11FN4S
Molecular Weight250.30 g/mol
Exact Mass250.07
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide
SMILESCc1nc(C)n(-c2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C11H11FN4S/c1-6-14-7(2)16(15-6)10-4-3-8(11(13)17)5-9(10)12/h3-5H,1-2H3,(H2,13,17)
InChIKeyTZEJWAFJOGYNKX-UHFFFAOYSA-N
XLogP1.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.66
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 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide (CID 61345924) is 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide is Cc1nc(C)n(-c2ccc(C(N)=S)cc2F)n1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is TZEJWAFJOGYNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4S/c1-6-14-7(2)16(15-6)10-4-3-8(11(13)17)5-9(10)12/h3-5H,1-2H3,(H2,13,17).
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide?
4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 250.30 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 61345924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).