2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole

C13H8F3N3S2 — CID 16654103

IUPAC2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1
InChIInChI=1S/C13H8F3N3S2/c1-7-18-19-12(20-7)21-11-4-5-17-10-6-8(13(14,15)16)2-3-9(10)11/h2-6H,1H3
InChIKeyWOYUPMPZEWJBNB-UHFFFAOYSA-N
MW327.36 g/mol
LogP4.56
Rot. Bonds2

About 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole

2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole (PubChem CID 16654103) has the molecular formula C13H8F3N3S2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole
PubChem CID16654103
Molecular FormulaC13H8F3N3S2
Molecular Weight327.36 g/mol
Exact Mass327.01
IUPAC Name2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1
InChIInChI=1S/C13H8F3N3S2/c1-7-18-19-12(20-7)21-11-4-5-17-10-6-8(13(14,15)16)2-3-9(10)11/h2-6H,1H3
InChIKeyWOYUPMPZEWJBNB-UHFFFAOYSA-N
XLogP4.56
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole (CID 16654103) is 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole is Cc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1.
What is the InChIKey of 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole?
The InChIKey is WOYUPMPZEWJBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3S2/c1-7-18-19-12(20-7)21-11-4-5-17-10-6-8(13(14,15)16)2-3-9(10)11/h2-6H,1H3.
What are the key properties of 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole?
2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 327.36 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[7-(trifluoromethyl)quinolin-4-yl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 16654103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).