4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole

C5H6F3N3S — CID 130660578

IUPAC4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole
SMILESCC(Sc1cn[nH]n1)C(F)(F)F
InChIInChI=1S/C5H6F3N3S/c1-3(5(6,7)8)12-4-2-9-11-10-4/h2-3H,1H3,(H,9,10,11)
InChIKeyATCPMEXPICRBJI-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.85
Rot. Bonds2

About 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole

4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole (PubChem CID 130660578) has the molecular formula C5H6F3N3S and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole.

Molecular Properties

Compound Name4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole
PubChem CID130660578
Molecular FormulaC5H6F3N3S
Molecular Weight197.19 g/mol
Exact Mass197.02
IUPAC Name4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole
SMILESCC(Sc1cn[nH]n1)C(F)(F)F
InChIInChI=1S/C5H6F3N3S/c1-3(5(6,7)8)12-4-2-9-11-10-4/h2-3H,1H3,(H,9,10,11)
InChIKeyATCPMEXPICRBJI-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole?
The IUPAC name of 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole (CID 130660578) is 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole.
What is the SMILES notation for 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole?
The canonical SMILES for 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole is CC(Sc1cn[nH]n1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole?
The InChIKey is ATCPMEXPICRBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3S/c1-3(5(6,7)8)12-4-2-9-11-10-4/h2-3H,1H3,(H,9,10,11).
What are the key properties of 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole?
4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole has a molecular weight of 197.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoropropan-2-ylsulfanyl)-2H-triazole is sourced from PubChem (CID 130660578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).