N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide

C13H15F3N4O2S — CID 139660238

IUPACN'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide
SMILESCC(C)C(=O)NN(C(=O)C(C)C)c1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C13H15F3N4O2S/c1-6(2)10(21)19-20(11(22)7(3)4)12-18-9(13(14,15)16)8(5-17)23-12/h6-7H,1-4H3,(H,19,21)
InChIKeyDLKJCOOJTHBAHX-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.71
Rot. Bonds3

About N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide

N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide (PubChem CID 139660238) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide.

Molecular Properties

Compound NameN'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide
PubChem CID139660238
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC NameN'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide
SMILESCC(C)C(=O)NN(C(=O)C(C)C)c1nc(C(F)(F)F)c(C#N)s1
InChIInChI=1S/C13H15F3N4O2S/c1-6(2)10(21)19-20(11(22)7(3)4)12-18-9(13(14,15)16)8(5-17)23-12/h6-7H,1-4H3,(H,19,21)
InChIKeyDLKJCOOJTHBAHX-UHFFFAOYSA-N
XLogP2.71
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide?
The IUPAC name of N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide (CID 139660238) is N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide.
What is the SMILES notation for N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide?
The canonical SMILES for N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide is CC(C)C(=O)NN(C(=O)C(C)C)c1nc(C(F)(F)F)c(C#N)s1.
What is the InChIKey of N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide?
The InChIKey is DLKJCOOJTHBAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-6(2)10(21)19-20(11(22)7(3)4)12-18-9(13(14,15)16)8(5-17)23-12/h6-7H,1-4H3,(H,19,21).
What are the key properties of N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide?
N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide has a molecular weight of 348.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-N'-(2-methylpropanoyl)propanehydrazide is sourced from PubChem (CID 139660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).