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

C12H8ClF3N6S3 — CID 60558960

IUPAC2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C12H8ClF3N6S3/c1-23-10-18-19-11(25-10)24-5-9-17-20-21-22(9)8-3-2-6(13)4-7(8)12(14,15)16/h2-4H,5H2,1H3
InChIKeyRGIMUNLWMKQYQE-UHFFFAOYSA-N
MW424.89 g/mol
LogP4.20
Rot. Bonds5

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

2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 60558960) has the molecular formula C12H8ClF3N6S3 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID60558960
Molecular FormulaC12H8ClF3N6S3
Molecular Weight424.89 g/mol
Exact Mass423.96
IUPAC Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1
InChIInChI=1S/C12H8ClF3N6S3/c1-23-10-18-19-11(25-10)24-5-9-17-20-21-22(9)8-3-2-6(13)4-7(8)12(14,15)16/h2-4H,5H2,1H3
InChIKeyRGIMUNLWMKQYQE-UHFFFAOYSA-N
XLogP4.20
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 60558960) is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)s1.
What is the InChIKey of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is RGIMUNLWMKQYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N6S3/c1-23-10-18-19-11(25-10)24-5-9-17-20-21-22(9)8-3-2-6(13)4-7(8)12(14,15)16/h2-4H,5H2,1H3.
What are the key properties of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 424.89 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 60558960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).