4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine

C7H11F3N4OS — CID 61490402

IUPAC4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOCC(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c1-14-5(11)12-13-6(14)16-3-2-15-4-7(8,9)10/h2-4H2,1H3,(H2,11,12)
InChIKeyJVVPZJSQMPXXGX-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.07
Rot. Bonds5

About 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine

4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 61490402) has the molecular formula C7H11F3N4OS and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID61490402
Molecular FormulaC7H11F3N4OS
Molecular Weight256.25 g/mol
Exact Mass256.06
IUPAC Name4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCOCC(F)(F)F
InChIInChI=1S/C7H11F3N4OS/c1-14-5(11)12-13-6(14)16-3-2-15-4-7(8,9)10/h2-4H2,1H3,(H2,11,12)
InChIKeyJVVPZJSQMPXXGX-UHFFFAOYSA-N
XLogP1.07
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.07
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-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine (CID 61490402) is 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is JVVPZJSQMPXXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4OS/c1-14-5(11)12-13-6(14)16-3-2-15-4-7(8,9)10/h2-4H2,1H3,(H2,11,12).
What are the key properties of 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine?
4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 256.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 61490402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).