2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide

C12H14F3N5OS — CID 71985956

IUPAC2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
SMILESCCC(NC(=O)C(C)n1cncn1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5OS/c1-3-8(11-19-9(4-22-11)12(13,14)15)18-10(21)7(2)20-6-16-5-17-20/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeyCQMQJTVBAIDNGS-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.58
Rot. Bonds5

About 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide

2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide (PubChem CID 71985956) has the molecular formula C12H14F3N5OS and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
PubChem CID71985956
Molecular FormulaC12H14F3N5OS
Molecular Weight333.34 g/mol
Exact Mass333.09
IUPAC Name2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide
SMILESCCC(NC(=O)C(C)n1cncn1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5OS/c1-3-8(11-19-9(4-22-11)12(13,14)15)18-10(21)7(2)20-6-16-5-17-20/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeyCQMQJTVBAIDNGS-UHFFFAOYSA-N
XLogP2.58
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide (CID 71985956) is 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide is CCC(NC(=O)C(C)n1cncn1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
The InChIKey is CQMQJTVBAIDNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5OS/c1-3-8(11-19-9(4-22-11)12(13,14)15)18-10(21)7(2)20-6-16-5-17-20/h4-8H,3H2,1-2H3,(H,18,21).
What are the key properties of 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide?
2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide has a molecular weight of 333.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-N-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propyl]propanamide is sourced from PubChem (CID 71985956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).