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

C6H9F3N4S — CID 64565681

IUPAC4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCC(F)(F)F
InChIInChI=1S/C6H9F3N4S/c1-13-4(10)11-12-5(13)14-3-2-6(7,8)9/h2-3H2,1H3,(H2,10,11)
InChIKeyUFGWWHZXIQLHRB-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.44
Rot. Bonds3

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

4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine (PubChem CID 64565681) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine
PubChem CID64565681
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCCC(F)(F)F
InChIInChI=1S/C6H9F3N4S/c1-13-4(10)11-12-5(13)14-3-2-6(7,8)9/h2-3H2,1H3,(H2,10,11)
InChIKeyUFGWWHZXIQLHRB-UHFFFAOYSA-N
XLogP1.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine (CID 64565681) is 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCCC(F)(F)F.
What is the InChIKey of 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
The InChIKey is UFGWWHZXIQLHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c1-13-4(10)11-12-5(13)14-3-2-6(7,8)9/h2-3H2,1H3,(H2,10,11).
What are the key properties of 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine?
4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine has a molecular weight of 226.23 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 64565681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).