4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol

C16H13F3N2OS2 — CID 163481121

IUPAC4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCc2nc(C3=CC=C(C(F)(F)F)CC3)ns2)cc1
InChIInChI=1S/C16H13F3N2OS2/c17-16(18,19)11-3-1-10(2-4-11)15-20-14(24-21-15)9-23-13-7-5-12(22)6-8-13/h1,3,5-8,22H,2,4,9H2
InChIKeyCEPVDEFFGUESDM-UHFFFAOYSA-N
MW370.42 g/mol
LogP5.20
Rot. Bonds4

About 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol

4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol (PubChem CID 163481121) has the molecular formula C16H13F3N2OS2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol
PubChem CID163481121
Molecular FormulaC16H13F3N2OS2
Molecular Weight370.42 g/mol
Exact Mass370.04
IUPAC Name4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol
SMILESOc1ccc(SCc2nc(C3=CC=C(C(F)(F)F)CC3)ns2)cc1
InChIInChI=1S/C16H13F3N2OS2/c17-16(18,19)11-3-1-10(2-4-11)15-20-14(24-21-15)9-23-13-7-5-12(22)6-8-13/h1,3,5-8,22H,2,4,9H2
InChIKeyCEPVDEFFGUESDM-UHFFFAOYSA-N
XLogP5.20
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.42
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol?
The IUPAC name of 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol (CID 163481121) is 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol.
What is the SMILES notation for 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol?
The canonical SMILES for 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol is Oc1ccc(SCc2nc(C3=CC=C(C(F)(F)F)CC3)ns2)cc1.
What is the InChIKey of 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol?
The InChIKey is CEPVDEFFGUESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS2/c17-16(18,19)11-3-1-10(2-4-11)15-20-14(24-21-15)9-23-13-7-5-12(22)6-8-13/h1,3,5-8,22H,2,4,9H2.
What are the key properties of 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol?
4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol has a molecular weight of 370.42 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,2,4-thiadiazol-5-yl]methylsulfanyl]phenol is sourced from PubChem (CID 163481121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).