[4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C9H15F3N4S — CID 64565888

IUPAC[4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-6(2)16-7(5-13)14-15-8(16)17-4-3-9(10,11)12/h6H,3-5,13H2,1-2H3
InChIKeyOMPZVCFIMYRQGR-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.36
Rot. Bonds5

About [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 64565888) has the molecular formula C9H15F3N4S and a molecular weight of 268.31 g/mol. Its IUPAC name is [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID64565888
Molecular FormulaC9H15F3N4S
Molecular Weight268.31 g/mol
Exact Mass268.10
IUPAC Name[4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCC(F)(F)F
InChIInChI=1S/C9H15F3N4S/c1-6(2)16-7(5-13)14-15-8(16)17-4-3-9(10,11)12/h6H,3-5,13H2,1-2H3
InChIKeyOMPZVCFIMYRQGR-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 64565888) is [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCCC(F)(F)F.
What is the InChIKey of [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is OMPZVCFIMYRQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4S/c1-6(2)16-7(5-13)14-15-8(16)17-4-3-9(10,11)12/h6H,3-5,13H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 268.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 64565888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).