S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate

C10H8FN3OS — CID 3391526

IUPACS-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate
SMILESCn1cnnc1SC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H8FN3OS/c1-14-6-12-13-10(14)16-9(15)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyMCJRZGHLYZLZOL-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.89
Rot. Bonds2

About S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate

S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate (PubChem CID 3391526) has the molecular formula C10H8FN3OS and a molecular weight of 237.26 g/mol. Its IUPAC name is S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate
PubChem CID3391526
Molecular FormulaC10H8FN3OS
Molecular Weight237.26 g/mol
Exact Mass237.04
IUPAC NameS-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate
SMILESCn1cnnc1SC(=O)c1ccc(F)cc1
InChIInChI=1S/C10H8FN3OS/c1-14-6-12-13-10(14)16-9(15)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKeyMCJRZGHLYZLZOL-UHFFFAOYSA-N
XLogP1.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate?
The IUPAC name of S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate (CID 3391526) is S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate?
The canonical SMILES for S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate is Cn1cnnc1SC(=O)c1ccc(F)cc1.
What is the InChIKey of S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate?
The InChIKey is MCJRZGHLYZLZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3OS/c1-14-6-12-13-10(14)16-9(15)7-2-4-8(11)5-3-7/h2-6H,1H3.
What are the key properties of S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate?
S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate has a molecular weight of 237.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methyl-1,2,4-triazol-3-yl) 4-fluorobenzenecarbothioate is sourced from PubChem (CID 3391526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).