N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine

C11H17F3N4O2S — CID 131924361

IUPACN-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(CN(C)C2CCS(=O)(=O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N4O2S/c1-8-15-10(18(16-8)7-11(12,13)14)5-17(2)9-3-4-21(19,20)6-9/h9H,3-7H2,1-2H3
InChIKeyAIGBQZFCUPOOHJ-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.77
Rot. Bonds4

About N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine

N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 131924361) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID131924361
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC NameN-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nc(CN(C)C2CCS(=O)(=O)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C11H17F3N4O2S/c1-8-15-10(18(16-8)7-11(12,13)14)5-17(2)9-3-4-21(19,20)6-9/h9H,3-7H2,1-2H3
InChIKeyAIGBQZFCUPOOHJ-UHFFFAOYSA-N
XLogP0.77
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine (CID 131924361) is N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine is Cc1nc(CN(C)C2CCS(=O)(=O)C2)n(CC(F)(F)F)n1.
What is the InChIKey of N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is AIGBQZFCUPOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-8-15-10(18(16-8)7-11(12,13)14)5-17(2)9-3-4-21(19,20)6-9/h9H,3-7H2,1-2H3.
What are the key properties of N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine?
N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 326.34 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 131924361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).