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

C11H6ClF3N6S2 — CID 47068524

IUPAC2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nncs1
InChIInChI=1S/C11H6ClF3N6S2/c12-6-1-2-8(7(3-6)11(13,14)15)21-9(17-19-20-21)4-22-10-18-16-5-23-10/h1-3,5H,4H2
InChIKeyQDGYKSLOSQGCAQ-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.48
Rot. Bonds4

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

2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47068524) has the molecular formula C11H6ClF3N6S2 and a molecular weight of 378.79 g/mol. Its IUPAC name is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47068524
Molecular FormulaC11H6ClF3N6S2
Molecular Weight378.79 g/mol
Exact Mass377.97
IUPAC Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nncs1
InChIInChI=1S/C11H6ClF3N6S2/c12-6-1-2-8(7(3-6)11(13,14)15)21-9(17-19-20-21)4-22-10-18-16-5-23-10/h1-3,5H,4H2
InChIKeyQDGYKSLOSQGCAQ-UHFFFAOYSA-N
XLogP3.48
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole (CID 47068524) is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole is FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nncs1.
What is the InChIKey of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is QDGYKSLOSQGCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N6S2/c12-6-1-2-8(7(3-6)11(13,14)15)21-9(17-19-20-21)4-22-10-18-16-5-23-10/h1-3,5H,4H2.
What are the key properties of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole?
2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 378.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47068524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).