tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate

C11H16F3N5O3S — CID 141246772

IUPACtert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate
SMILESCSc1nc(C(F)(F)F)nn1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N5O3S/c1-10(2,3)22-9(21)15-5-6(20)17-19-8(23-4)16-7(18-19)11(12,13)14/h5H2,1-4H3,(H,15,21)(H,17,20)
InChIKeyJFAOSHAONKZSPV-UHFFFAOYSA-N
MW355.34 g/mol
LogP1.61
Rot. Bonds4

About tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate (PubChem CID 141246772) has the molecular formula C11H16F3N5O3S and a molecular weight of 355.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate
PubChem CID141246772
Molecular FormulaC11H16F3N5O3S
Molecular Weight355.34 g/mol
Exact Mass355.09
IUPAC Nametert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate
SMILESCSc1nc(C(F)(F)F)nn1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H16F3N5O3S/c1-10(2,3)22-9(21)15-5-6(20)17-19-8(23-4)16-7(18-19)11(12,13)14/h5H2,1-4H3,(H,15,21)(H,17,20)
InChIKeyJFAOSHAONKZSPV-UHFFFAOYSA-N
XLogP1.61
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
tert-butyl N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]carbamate
CID 145433487
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[2-oxo-2-[2-(2,2,2-trifluoroethoxy)anilino]ethyl]carbamate
CID 60596060
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
tert-butyl N-[2-[(7-methyl-1,8-naphthyridin-2-yl)amino]-2-oxoethyl]carbamate
CID 101036428
tert-butyl N-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]carbamate
CID 47451260

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate (CID 141246772) is tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate is CSc1nc(C(F)(F)F)nn1NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is JFAOSHAONKZSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O3S/c1-10(2,3)22-9(21)15-5-6(20)17-19-8(23-4)16-7(18-19)11(12,13)14/h5H2,1-4H3,(H,15,21)(H,17,20).
What are the key properties of tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 355.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-methylsulfanyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 141246772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).