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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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).