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

C13H6F3N5S — CID 122478365

IUPAC5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C13H6F3N5S/c14-13(15,16)8-3-1-7(2-4-8)12-18-6-10(22-12)11-9(5-17)19-21-20-11/h1-4,6H,(H,19,20,21)
InChIKeyVXUGSQWQEGRQOT-UHFFFAOYSA-N
MW321.29 g/mol
LogP3.49
Rot. Bonds2

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

5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile (PubChem CID 122478365) has the molecular formula C13H6F3N5S and a molecular weight of 321.29 g/mol. Its IUPAC name is 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
PubChem CID122478365
Molecular FormulaC13H6F3N5S
Molecular Weight321.29 g/mol
Exact Mass321.03
IUPAC Name5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C13H6F3N5S/c14-13(15,16)8-3-1-7(2-4-8)12-18-6-10(22-12)11-9(5-17)19-21-20-11/h1-4,6H,(H,19,20,21)
InChIKeyVXUGSQWQEGRQOT-UHFFFAOYSA-N
XLogP3.49
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478369
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[5-(6-methyl-3-pyridinyl)thiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122479719
5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 170147279
3-[[4-(5-cyano-2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-5-[4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]triazole-4-carbonitrile
CID 155424795
5-[2-cyclobutyloxy-5-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477902
5-[6-[5-(trifluoromethyl)-1-benzothiophen-2-yl]-2-pyridinyl]-2H-triazole-4-carbonitrile
CID 122478908
5-[3-[3,5-bis(trifluoromethyl)phenyl]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478977
5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 122478987
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531
5-[4-amino-3-[3-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122447313
5-[6-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzothiophen-2-yl]-2H-triazole-4-carbonitrile
CID 122478969

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile (CID 122478365) is 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
The InChIKey is VXUGSQWQEGRQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5S/c14-13(15,16)8-3-1-7(2-4-8)12-18-6-10(22-12)11-9(5-17)19-21-20-11/h1-4,6H,(H,19,20,21).
What are the key properties of 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile?
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile has a molecular weight of 321.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).