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

C12H9F3N6S2 — CID 11394228

IUPAC2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1cc(Sc2nnc(C)s2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H9F3N6S2/c1-6-5-9(23-11-19-18-7(2)22-11)17-10(16-6)21-4-3-8(20-21)12(13,14)15/h3-5H,1-2H3
InChIKeyZTALDDIVHAQBHZ-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.30
Rot. Bonds3

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

2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole (PubChem CID 11394228) has the molecular formula C12H9F3N6S2 and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole
PubChem CID11394228
Molecular FormulaC12H9F3N6S2
Molecular Weight358.37 g/mol
Exact Mass358.03
IUPAC Name2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1cc(Sc2nnc(C)s2)nc(-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C12H9F3N6S2/c1-6-5-9(23-11-19-18-7(2)22-11)17-10(16-6)21-4-3-8(20-21)12(13,14)15/h3-5H,1-2H3
InChIKeyZTALDDIVHAQBHZ-UHFFFAOYSA-N
XLogP3.30
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole (CID 11394228) is 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole is Cc1cc(Sc2nnc(C)s2)nc(-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole?
The InChIKey is ZTALDDIVHAQBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6S2/c1-6-5-9(23-11-19-18-7(2)22-11)17-10(16-6)21-4-3-8(20-21)12(13,14)15/h3-5H,1-2H3.
What are the key properties of 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole?
2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 358.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[6-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 11394228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).