2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine

C13H9F3N6OS — CID 87545305

IUPAC2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(-c3nc(C(F)(F)F)no3)cc2)cs1
InChIInChI=1S/C13H9F3N6OS/c14-13(15,16)10-20-9(23-22-10)7-3-1-6(2-4-7)8-5-24-12(19-8)21-11(17)18/h1-5H,(H4,17,18,19,21)
InChIKeyJTYIEJMDCMDCRP-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine

2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 87545305) has the molecular formula C13H9F3N6OS and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine
PubChem CID87545305
Molecular FormulaC13H9F3N6OS
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(-c2ccc(-c3nc(C(F)(F)F)no3)cc2)cs1
InChIInChI=1S/C13H9F3N6OS/c14-13(15,16)10-20-9(23-22-10)7-3-1-6(2-4-7)8-5-24-12(19-8)21-11(17)18/h1-5H,(H4,17,18,19,21)
InChIKeyJTYIEJMDCMDCRP-UHFFFAOYSA-N
XLogP2.78
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine (CID 87545305) is 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(-c2ccc(-c3nc(C(F)(F)F)no3)cc2)cs1.
What is the InChIKey of 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is JTYIEJMDCMDCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6OS/c14-13(15,16)10-20-9(23-22-10)7-3-1-6(2-4-7)8-5-24-12(19-8)21-11(17)18/h1-5H,(H4,17,18,19,21).
What are the key properties of 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 354.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]phenyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 87545305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).