5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine

C7H12F2N4S — CID 63097167

IUPAC5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCC(F)F
InChIInChI=1S/C7H12F2N4S/c1-4(2)13-6(10)11-12-7(13)14-3-5(8)9/h4-5H,3H2,1-2H3,(H2,10,11)
InChIKeyKGCYCPYHQCHDLM-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.80
Rot. Bonds4

About 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine

5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 63097167) has the molecular formula C7H12F2N4S and a molecular weight of 222.26 g/mol. Its IUPAC name is 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID63097167
Molecular FormulaC7H12F2N4S
Molecular Weight222.26 g/mol
Exact Mass222.08
IUPAC Name5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1c(N)nnc1SCC(F)F
InChIInChI=1S/C7H12F2N4S/c1-4(2)13-6(10)11-12-7(13)14-3-5(8)9/h4-5H,3H2,1-2H3,(H2,10,11)
InChIKeyKGCYCPYHQCHDLM-UHFFFAOYSA-N
XLogP1.80
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.80
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-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine (CID 63097167) is 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1c(N)nnc1SCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is KGCYCPYHQCHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N4S/c1-4(2)13-6(10)11-12-7(13)14-3-5(8)9/h4-5H,3H2,1-2H3,(H2,10,11).
What are the key properties of 5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine?
5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 222.26 g/mol, XLogP of 1.80, 4 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-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 63097167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).