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

C15H10F3N5OS — CID 122478531

IUPAC5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1csc(COCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H10F3N5OS/c16-15(17,18)10-3-1-9(2-4-10)6-24-7-13-20-12(8-25-13)14-11(5-19)21-23-22-14/h1-4,8H,6-7H2,(H,21,22,23)
InChIKeyAAELQQZZBUVVIU-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.54
Rot. Bonds5

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

5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478531) has the molecular formula C15H10F3N5OS and a molecular weight of 365.34 g/mol. Its IUPAC name is 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
PubChem CID122478531
Molecular FormulaC15H10F3N5OS
Molecular Weight365.34 g/mol
Exact Mass365.06
IUPAC Name5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1csc(COCc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H10F3N5OS/c16-15(17,18)10-3-1-9(2-4-10)6-24-7-13-20-12(8-25-13)14-11(5-19)21-23-22-14/h1-4,8H,6-7H2,(H,21,22,23)
InChIKeyAAELQQZZBUVVIU-UHFFFAOYSA-N
XLogP3.54
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[[3-(trifluoromethyl)phenyl]methylsulfonylmethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478469
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[7-methoxy-4-[[4-(trifluoromethyl)phenyl]methoxy]quinolin-2-yl]-2H-triazole-4-carbonitrile
CID 122478997
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478497
5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478313
5-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478309
6-[[4-(trifluoromethyl)phenyl]methoxymethyl]pyridine-2-carbonitrile
CID 122476956
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazol-2-yl]acetonitrile;hydrobromide
CID 154592055
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 122478987
5-[2-(3,5-dichlorophenyl)-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478311

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile (CID 122478531) is 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1csc(COCc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
The InChIKey is AAELQQZZBUVVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5OS/c16-15(17,18)10-3-1-9(2-4-10)6-24-7-13-20-12(8-25-13)14-11(5-19)21-23-22-14/h1-4,8H,6-7H2,(H,21,22,23).
What are the key properties of 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile?
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile has a molecular weight of 365.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).