5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

C11H7F6N3S — CID 5273663

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cc(CSc2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7F6N3S/c12-10(13,14)7-1-6(2-8(3-7)11(15,16)17)4-21-9-18-5-19-20-9/h1-3,5H,4H2,(H,18,19,20)
InChIKeyPDABDCNOWHCXJW-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.13
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole

5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 5273663) has the molecular formula C11H7F6N3S and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
PubChem CID5273663
Molecular FormulaC11H7F6N3S
Molecular Weight327.25 g/mol
Exact Mass327.03
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
SMILESFC(F)(F)c1cc(CSc2ncn[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7F6N3S/c12-10(13,14)7-1-6(2-8(3-7)11(15,16)17)4-21-9-18-5-19-20-9/h1-3,5H,4H2,(H,18,19,20)
InChIKeyPDABDCNOWHCXJW-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole (CID 5273663) is 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is FC(F)(F)c1cc(CSc2ncn[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is PDABDCNOWHCXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N3S/c12-10(13,14)7-1-6(2-8(3-7)11(15,16)17)4-21-9-18-5-19-20-9/h1-3,5H,4H2,(H,18,19,20).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole?
5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 327.25 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 5273663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).