3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

C7H5ClFN5OS — CID 79076213

IUPAC3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C7H5ClFN5OS/c1-14-6(15)12-13-7(14)16-4-3(9)2-10-5(8)11-4/h2H,1H3,(H,12,15)
InChIKeyGPVNHRHCTOKVHO-UHFFFAOYSA-N
MW261.67 g/mol
LogP0.84
Rot. Bonds2

About 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one

3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (PubChem CID 79076213) has the molecular formula C7H5ClFN5OS and a molecular weight of 261.67 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
PubChem CID79076213
Molecular FormulaC7H5ClFN5OS
Molecular Weight261.67 g/mol
Exact Mass260.99
IUPAC Name3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one
SMILESCn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O
InChIInChI=1S/C7H5ClFN5OS/c1-14-6(15)12-13-7(14)16-4-3(9)2-10-5(8)11-4/h2H,1H3,(H,12,15)
InChIKeyGPVNHRHCTOKVHO-UHFFFAOYSA-N
XLogP0.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 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 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one (CID 79076213) is 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is Cn1c(Sc2nc(Cl)ncc2F)n[nH]c1=O.
What is the InChIKey of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
The InChIKey is GPVNHRHCTOKVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFN5OS/c1-14-6(15)12-13-7(14)16-4-3(9)2-10-5(8)11-4/h2H,1H3,(H,12,15).
What are the key properties of 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one?
3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one has a molecular weight of 261.67 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoropyrimidin-4-yl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 79076213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).