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

C17H10ClF3N6S3 — CID 60558950

IUPAC5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C17H10ClF3N6S3/c18-10-6-7-13(12(8-10)17(19,20)21)27-14(22-24-25-27)9-29-15-23-26(16(28)30-15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyZPDCDASUUVXKOP-UHFFFAOYSA-N
MW486.96 g/mol
LogP5.60
Rot. Bonds5

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

5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (PubChem CID 60558950) has the molecular formula C17H10ClF3N6S3 and a molecular weight of 486.96 g/mol. Its IUPAC name is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
PubChem CID60558950
Molecular FormulaC17H10ClF3N6S3
Molecular Weight486.96 g/mol
Exact Mass485.98
IUPAC Name5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
SMILESFC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nn(-c2ccccc2)c(=S)s1
InChIInChI=1S/C17H10ClF3N6S3/c18-10-6-7-13(12(8-10)17(19,20)21)27-14(22-24-25-27)9-29-15-23-26(16(28)30-15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyZPDCDASUUVXKOP-UHFFFAOYSA-N
XLogP5.60
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.96
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione (CID 60558950) is 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CSc1nn(-c2ccccc2)c(=S)s1.
What is the InChIKey of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
The InChIKey is ZPDCDASUUVXKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N6S3/c18-10-6-7-13(12(8-10)17(19,20)21)27-14(22-24-25-27)9-29-15-23-26(16(28)30-15)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione?
5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione has a molecular weight of 486.96 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 60558950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).