1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea

C9H11F3N6OS — CID 110401897

IUPAC1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea
SMILESCN(C)C(=O)NCCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H11F3N6OS/c1-17(2)7(19)13-4-3-5-16-18-6(9(10,11)12)14-15-8(18)20-5/h3-4H2,1-2H3,(H,13,19)
InChIKeyNJKGDJXQPZHEGP-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.02
Rot. Bonds3

About 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea

1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea (PubChem CID 110401897) has the molecular formula C9H11F3N6OS and a molecular weight of 308.29 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea
PubChem CID110401897
Molecular FormulaC9H11F3N6OS
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea
SMILESCN(C)C(=O)NCCc1nn2c(C(F)(F)F)nnc2s1
InChIInChI=1S/C9H11F3N6OS/c1-17(2)7(19)13-4-3-5-16-18-6(9(10,11)12)14-15-8(18)20-5/h3-4H2,1-2H3,(H,13,19)
InChIKeyNJKGDJXQPZHEGP-UHFFFAOYSA-N
XLogP1.02
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]ethanesulfonamide
CID 110401910
N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]morpholine-4-carboxamide
CID 110401899
N-propan-2-yl-3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
CID 114352901
4-fluoro-N-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]benzenesulfonamide
CID 110401915
N,N-diethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385034
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanesulfonamide
CID 110402002
N-[2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-2-methylpropan-2-amine
CID 114353365
N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]cyclobutanecarboxamide
CID 110401999
N,N-dipropyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385046
4-methyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]pentan-1-amine
CID 114352814
2-chloro-N-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]benzamide
CID 110401971
4-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methylamino]phenol
CID 114352963

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea (CID 110401897) is 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea is CN(C)C(=O)NCCc1nn2c(C(F)(F)F)nnc2s1.
What is the InChIKey of 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea?
The InChIKey is NJKGDJXQPZHEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N6OS/c1-17(2)7(19)13-4-3-5-16-18-6(9(10,11)12)14-15-8(18)20-5/h3-4H2,1-2H3,(H,13,19).
What are the key properties of 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea?
1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea has a molecular weight of 308.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl]urea is sourced from PubChem (CID 110401897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).