2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate

C12H17F3N4O2S — CID 56785083

IUPAC2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSc1nnc2n1CCCCC2)OCC(F)(F)F
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)8-21-11(20)16-5-7-22-10-18-17-9-4-2-1-3-6-19(9)10/h1-8H2,(H,16,20)
InChIKeyCJINFEYCLLCHHB-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.39
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate

2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate (PubChem CID 56785083) has the molecular formula C12H17F3N4O2S and a molecular weight of 338.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate
PubChem CID56785083
Molecular FormulaC12H17F3N4O2S
Molecular Weight338.36 g/mol
Exact Mass338.10
IUPAC Name2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate
SMILESO=C(NCCSc1nnc2n1CCCCC2)OCC(F)(F)F
InChIInChI=1S/C12H17F3N4O2S/c13-12(14,15)8-21-11(20)16-5-7-22-10-18-17-9-4-2-1-3-6-19(9)10/h1-8H2,(H,16,20)
InChIKeyCJINFEYCLLCHHB-UHFFFAOYSA-N
XLogP2.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate (CID 56785083) is 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate is O=C(NCCSc1nnc2n1CCCCC2)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate?
The InChIKey is CJINFEYCLLCHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2S/c13-12(14,15)8-21-11(20)16-5-7-22-10-18-17-9-4-2-1-3-6-19(9)10/h1-8H2,(H,16,20).
What are the key properties of 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate?
2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate has a molecular weight of 338.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethyl]carbamate is sourced from PubChem (CID 56785083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).