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

C8H14F2N4S — CID 63313330

IUPAC[5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCC(F)F
InChIInChI=1S/C8H14F2N4S/c1-5(2)14-7(3-11)12-13-8(14)15-4-6(9)10/h5-6H,3-4,11H2,1-2H3
InChIKeyCZHUZFOKRWUJMQ-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.67
Rot. Bonds5

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

[5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313330) has the molecular formula C8H14F2N4S and a molecular weight of 236.29 g/mol. Its IUPAC name is [5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313330
Molecular FormulaC8H14F2N4S
Molecular Weight236.29 g/mol
Exact Mass236.09
IUPAC Name[5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCC(F)F
InChIInChI=1S/C8H14F2N4S/c1-5(2)14-7(3-11)12-13-8(14)15-4-6(9)10/h5-6H,3-4,11H2,1-2H3
InChIKeyCZHUZFOKRWUJMQ-UHFFFAOYSA-N
XLogP1.67
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.67
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-yl]methanamine?
The IUPAC name of [5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 63313330) is [5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCC(F)F.
What is the InChIKey of [5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is CZHUZFOKRWUJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N4S/c1-5(2)14-7(3-11)12-13-8(14)15-4-6(9)10/h5-6H,3-4,11H2,1-2H3.
What are the key properties of [5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-(2,2-difluoroethylsulfanyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 236.29 g/mol, XLogP of 1.67, 5 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-yl]methanamine is sourced from PubChem (CID 63313330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).