4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine

C6H9F3N4OS — CID 106705079

IUPAC4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCOCC(F)(F)F
InChIInChI=1S/C6H9F3N4OS/c1-13-4(10)11-12-5(13)15-3-14-2-6(7,8)9/h2-3H2,1H3,(H2,10,11)
InChIKeySMWKCEODUGNPEH-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.03
Rot. Bonds4

About 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine

4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 106705079) has the molecular formula C6H9F3N4OS and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID106705079
Molecular FormulaC6H9F3N4OS
Molecular Weight242.23 g/mol
Exact Mass242.04
IUPAC Name4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCOCC(F)(F)F
InChIInChI=1S/C6H9F3N4OS/c1-13-4(10)11-12-5(13)15-3-14-2-6(7,8)9/h2-3H2,1H3,(H2,10,11)
InChIKeySMWKCEODUGNPEH-UHFFFAOYSA-N
XLogP1.03
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine (CID 106705079) is 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCOCC(F)(F)F.
What is the InChIKey of 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is SMWKCEODUGNPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4OS/c1-13-4(10)11-12-5(13)15-3-14-2-6(7,8)9/h2-3H2,1H3,(H2,10,11).
What are the key properties of 4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine?
4-methyl-5-(2,2,2-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 242.23 g/mol, XLogP of 1.03, 4 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-trifluoroethoxymethylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 106705079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).