[5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

C8H14F2N4S — CID 63314259

IUPAC[5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCC(F)F
InChIInChI=1S/C8H14F2N4S/c1-2-3-14-7(4-11)12-13-8(14)15-5-6(9)10/h6H,2-5,11H2,1H3
InChIKeyADQZLRHFLGIEAE-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.50
Rot. Bonds6

About [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63314259) has the molecular formula C8H14F2N4S and a molecular weight of 236.29 g/mol. Its IUPAC name is [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63314259
Molecular FormulaC8H14F2N4S
Molecular Weight236.29 g/mol
Exact Mass236.09
IUPAC Name[5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SCC(F)F
InChIInChI=1S/C8H14F2N4S/c1-2-3-14-7(4-11)12-13-8(14)15-5-6(9)10/h6H,2-5,11H2,1H3
InChIKeyADQZLRHFLGIEAE-UHFFFAOYSA-N
XLogP1.50
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63314259) is [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SCC(F)F.
What is the InChIKey of [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ADQZLRHFLGIEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N4S/c1-2-3-14-7(4-11)12-13-8(14)15-5-6(9)10/h6H,2-5,11H2,1H3.
What are the key properties of [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 236.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-difluoroethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63314259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).