2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole

C12H9F3N6S3 — CID 47060437

IUPAC2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H9F3N6S3/c1-22-10-17-18-11(24-10)23-6-9-16-19-20-21(9)8-4-2-7(3-5-8)12(13,14)15/h2-5H,6H2,1H3
InChIKeyCLRLXKRHUYKIMX-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.55
Rot. Bonds5

About 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole

2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47060437) has the molecular formula C12H9F3N6S3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47060437
Molecular FormulaC12H9F3N6S3
Molecular Weight390.44 g/mol
Exact Mass390.00
IUPAC Name2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H9F3N6S3/c1-22-10-17-18-11(24-10)23-6-9-16-19-20-21(9)8-4-2-7(3-5-8)12(13,14)15/h2-5H,6H2,1H3
InChIKeyCLRLXKRHUYKIMX-UHFFFAOYSA-N
XLogP3.55
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole (CID 47060437) is 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole is CSc1nnc(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is CLRLXKRHUYKIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6S3/c1-22-10-17-18-11(24-10)23-6-9-16-19-20-21(9)8-4-2-7(3-5-8)12(13,14)15/h2-5H,6H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 390.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47060437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).