3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine

C14H11F3N4OS — CID 663140

IUPAC3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C14H11F3N4OS/c15-14(16,17)10-4-1-3-9(7-10)8-23-13-20-19-12(21(13)18)11-5-2-6-22-11/h1-7H,8,18H2
InChIKeyNMZMATDTLMEYHO-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.56
Rot. Bonds4

About 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine

3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 663140) has the molecular formula C14H11F3N4OS and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID663140
Molecular FormulaC14H11F3N4OS
Molecular Weight340.33 g/mol
Exact Mass340.06
IUPAC Name3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1
InChIInChI=1S/C14H11F3N4OS/c15-14(16,17)10-4-1-3-9(7-10)8-23-13-20-19-12(21(13)18)11-5-2-6-22-11/h1-7H,8,18H2
InChIKeyNMZMATDTLMEYHO-UHFFFAOYSA-N
XLogP3.56
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine (CID 663140) is 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is NMZMATDTLMEYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4OS/c15-14(16,17)10-4-1-3-9(7-10)8-23-13-20-19-12(21(13)18)11-5-2-6-22-11/h1-7H,8,18H2.
What are the key properties of 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine?
3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 340.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 663140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).