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

C8H13F3N4OS — CID 54962236

IUPAC4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4OS/c1-15-6(12)13-14-7(15)17-4-2-3-16-5-8(9,10)11/h2-5H2,1H3,(H2,12,13)
InChIKeyQOPIYNFTOFGIKX-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.46
Rot. Bonds6

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

4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 54962236) has the molecular formula C8H13F3N4OS and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID54962236
Molecular FormulaC8H13F3N4OS
Molecular Weight270.28 g/mol
Exact Mass270.08
IUPAC Name4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCCOCC(F)(F)F
InChIInChI=1S/C8H13F3N4OS/c1-15-6(12)13-14-7(15)17-4-2-3-16-5-8(9,10)11/h2-5H2,1H3,(H2,12,13)
InChIKeyQOPIYNFTOFGIKX-UHFFFAOYSA-N
XLogP1.46
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.46
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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Related Compounds

5-(2,2-Difluoroethylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
CID 61469062
4-Methyl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 61490402
4-Propan-2-yl-5-[2-(2,2,2-trifluoroethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 63091504
4-Propan-2-yl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine
CID 63097183
3-[(5-Amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,1,1-trifluoropropan-2-ol
CID 63901497
4-Methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine
CID 64565681
4-Methyl-5-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 65803678
4-Propan-2-yl-5-[2-(trifluoromethoxy)ethylsulfanyl]-1,2,4-triazol-3-amine
CID 65803881
Ethyl 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-fluoroacetate
CID 79357716
5-(3-Fluoropropylsulfanyl)-4-methyl-1,2,4-triazol-3-amine
CID 81106978
4-Methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
CID 106705079
4-Propan-2-yl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
CID 106705080

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine (CID 54962236) is 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCCOCC(F)(F)F.
What is the InChIKey of 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is QOPIYNFTOFGIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4OS/c1-15-6(12)13-14-7(15)17-4-2-3-16-5-8(9,10)11/h2-5H2,1H3,(H2,12,13).
What are the key properties of 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine?
4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 270.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 54962236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).