[4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C8H13F3N4S2 — CID 116616177

IUPAC[4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCSC(F)(F)F
InChIInChI=1S/C8H13F3N4S2/c1-2-15-6(5-12)13-14-7(15)16-3-4-17-8(9,10)11/h2-5,12H2,1H3
InChIKeyVMUMKAQOQAKJMT-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.10
Rot. Bonds6

About [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 116616177) has the molecular formula C8H13F3N4S2 and a molecular weight of 286.35 g/mol. Its IUPAC name is [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID116616177
Molecular FormulaC8H13F3N4S2
Molecular Weight286.35 g/mol
Exact Mass286.05
IUPAC Name[4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCSC(F)(F)F
InChIInChI=1S/C8H13F3N4S2/c1-2-15-6(5-12)13-14-7(15)16-3-4-17-8(9,10)11/h2-5,12H2,1H3
InChIKeyVMUMKAQOQAKJMT-UHFFFAOYSA-N
XLogP2.10
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 116616177) is [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCSC(F)(F)F.
What is the InChIKey of [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is VMUMKAQOQAKJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4S2/c1-2-15-6(5-12)13-14-7(15)16-3-4-17-8(9,10)11/h2-5,12H2,1H3.
What are the key properties of [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 286.35 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[2-(trifluoromethylsulfanyl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 116616177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).