3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine

C18H13F2N5S2 — CID 7770080

IUPAC3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccc(F)c1
InChIInChI=1S/C18H13F2N5S2/c19-13-6-4-11(5-7-13)17-22-15(9-26-17)10-27-18-24-23-16(25(18)21)12-2-1-3-14(20)8-12/h1-9H,10,21H2
InChIKeyPOLOAACOHLUXIG-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.35
Rot. Bonds5

About 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine

3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7770080) has the molecular formula C18H13F2N5S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7770080
Molecular FormulaC18H13F2N5S2
Molecular Weight401.47 g/mol
Exact Mass401.06
IUPAC Name3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccc(F)c1
InChIInChI=1S/C18H13F2N5S2/c19-13-6-4-11(5-7-13)17-22-15(9-26-17)10-27-18-24-23-16(25(18)21)12-2-1-3-14(20)8-12/h1-9H,10,21H2
InChIKeyPOLOAACOHLUXIG-UHFFFAOYSA-N
XLogP4.35
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 7770080) is 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is POLOAACOHLUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N5S2/c19-13-6-4-11(5-7-13)17-22-15(9-26-17)10-27-18-24-23-16(25(18)21)12-2-1-3-14(20)8-12/h1-9H,10,21H2.
What are the key properties of 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 401.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7770080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).