5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole

C8H4ClF3N4S2 — CID 114563065

IUPAC5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(Sc2cc(C(F)(F)F)nc(Cl)n2)n1
InChIInChI=1S/C8H4ClF3N4S2/c1-3-13-7(18-16-3)17-5-2-4(8(10,11)12)14-6(9)15-5/h2H,1H3
InChIKeyRDLVDROUNDAIHX-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.46
Rot. Bonds2

About 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole

5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole (PubChem CID 114563065) has the molecular formula C8H4ClF3N4S2 and a molecular weight of 312.73 g/mol. Its IUPAC name is 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole
PubChem CID114563065
Molecular FormulaC8H4ClF3N4S2
Molecular Weight312.73 g/mol
Exact Mass311.95
IUPAC Name5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(Sc2cc(C(F)(F)F)nc(Cl)n2)n1
InChIInChI=1S/C8H4ClF3N4S2/c1-3-13-7(18-16-3)17-5-2-4(8(10,11)12)14-6(9)15-5/h2H,1H3
InChIKeyRDLVDROUNDAIHX-UHFFFAOYSA-N
XLogP3.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole (CID 114563065) is 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole is Cc1nsc(Sc2cc(C(F)(F)F)nc(Cl)n2)n1.
What is the InChIKey of 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole?
The InChIKey is RDLVDROUNDAIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3N4S2/c1-3-13-7(18-16-3)17-5-2-4(8(10,11)12)14-6(9)15-5/h2H,1H3.
What are the key properties of 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole?
5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole has a molecular weight of 312.73 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 114563065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).