3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

C6H9F3N4S — CID 43753021

IUPAC3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCn1cnnc1SC(CN)C(F)(F)F
InChIInChI=1S/C6H9F3N4S/c1-13-3-11-12-5(13)14-4(2-10)6(7,8)9/h3-4H,2,10H2,1H3
InChIKeyZDKRBYIZDDSRCC-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.80
Rot. Bonds3

About 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine

3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (PubChem CID 43753021) has the molecular formula C6H9F3N4S and a molecular weight of 226.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
PubChem CID43753021
Molecular FormulaC6H9F3N4S
Molecular Weight226.23 g/mol
Exact Mass226.05
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine
SMILESCn1cnnc1SC(CN)C(F)(F)F
InChIInChI=1S/C6H9F3N4S/c1-13-3-11-12-5(13)14-4(2-10)6(7,8)9/h3-4H,2,10H2,1H3
InChIKeyZDKRBYIZDDSRCC-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine (CID 43753021) is 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is Cn1cnnc1SC(CN)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
The InChIKey is ZDKRBYIZDDSRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N4S/c1-13-3-11-12-5(13)14-4(2-10)6(7,8)9/h3-4H,2,10H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine?
3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine has a molecular weight of 226.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-amine is sourced from PubChem (CID 43753021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).