3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C9H10F6N8S2 — CID 7564418

IUPAC3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCCSc2nnc(C(F)(F)F)n2N)nnc1C(F)(F)F
InChIInChI=1S/C9H10F6N8S2/c10-8(11,12)4-18-20-6(22(4)16)24-2-1-3-25-7-21-19-5(23(7)17)9(13,14)15/h1-3,16-17H2
InChIKeyRLTXTYDYJDVNJB-UHFFFAOYSA-N
MW408.36 g/mol
LogP1.61
Rot. Bonds6

About 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 7564418) has the molecular formula C9H10F6N8S2 and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID7564418
Molecular FormulaC9H10F6N8S2
Molecular Weight408.36 g/mol
Exact Mass408.04
IUPAC Name3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCCCSc2nnc(C(F)(F)F)n2N)nnc1C(F)(F)F
InChIInChI=1S/C9H10F6N8S2/c10-8(11,12)4-18-20-6(22(4)16)24-2-1-3-25-7-21-19-5(23(7)17)9(13,14)15/h1-3,16-17H2
InChIKeyRLTXTYDYJDVNJB-UHFFFAOYSA-N
XLogP1.61
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 7564418) is 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is Nn1c(SCCCSc2nnc(C(F)(F)F)n2N)nnc1C(F)(F)F.
What is the InChIKey of 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is RLTXTYDYJDVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6N8S2/c10-8(11,12)4-18-20-6(22(4)16)24-2-1-3-25-7-21-19-5(23(7)17)9(13,14)15/h1-3,16-17H2.
What are the key properties of 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 408.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7564418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).