5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

C13H8F3N5OS — CID 170147273

IUPAC5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1=CSC(Oc2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H8F3N5OS/c14-13(15,16)7-2-1-3-8(4-7)22-12-18-10(6-23-12)11-9(5-17)19-21-20-11/h1-4,6,12,18H,(H,19,20,21)
InChIKeyIHOBSQWYAWATRZ-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.69
Rot. Bonds3

About 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile

5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 170147273) has the molecular formula C13H8F3N5OS and a molecular weight of 339.30 g/mol. Its IUPAC name is 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID170147273
Molecular FormulaC13H8F3N5OS
Molecular Weight339.30 g/mol
Exact Mass339.04
IUPAC Name5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1C1=CSC(Oc2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C13H8F3N5OS/c14-13(15,16)7-2-1-3-8(4-7)22-12-18-10(6-23-12)11-9(5-17)19-21-20-11/h1-4,6,12,18H,(H,19,20,21)
InChIKeyIHOBSQWYAWATRZ-UHFFFAOYSA-N
XLogP2.69
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 170147273) is 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1C1=CSC(Oc2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is IHOBSQWYAWATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5OS/c14-13(15,16)7-2-1-3-8(4-7)22-12-18-10(6-23-12)11-9(5-17)19-21-20-11/h1-4,6,12,18H,(H,19,20,21).
What are the key properties of 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 339.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 170147273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).