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

C28H13F6N11S — CID 155424795

IUPAC3-[[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
SMILESN#Cc1n[nH]nc1-c1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1nnc(-c2ccc(-c3nccc(C(F)(F)F)n3)cc2)c1C#N
InChIInChI=1S/C28H13F6N11S/c29-27(30,31)17-7-5-16(6-8-17)26-39-24(23-18(11-35)40-43-41-23)20(46-26)13-45-19(12-36)22(42-44-45)14-1-3-15(4-2-14)25-37-10-9-21(38-25)28(32,33)34/h1-10H,13H2,(H,40,41,43)
InChIKeySEIXWJGEVKODSH-UHFFFAOYSA-N
MW649.54 g/mol
LogP6.14
Rot. Bonds6

About 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

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 (PubChem CID 155424795) has the molecular formula C28H13F6N11S and a molecular weight of 649.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID155424795
Molecular FormulaC28H13F6N11S
Molecular Weight649.54 g/mol
Exact Mass649.10
IUPAC Name3-[[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
SMILESN#Cc1n[nH]nc1-c1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1nnc(-c2ccc(-c3nccc(C(F)(F)F)n3)cc2)c1C#N
InChIInChI=1S/C28H13F6N11S/c29-27(30,31)17-7-5-16(6-8-17)26-39-24(23-18(11-35)40-43-41-23)20(46-26)13-45-19(12-36)22(42-44-45)14-1-3-15(4-2-14)25-37-10-9-21(38-25)28(32,33)34/h1-10H,13H2,(H,40,41,43)
InChIKeySEIXWJGEVKODSH-UHFFFAOYSA-N
XLogP6.14
TPSA158.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500649.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

5-[3-fluoro-5-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile
CID 122478074
5-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2H-triazole-4-carbonitrile
CID 122478365
5-[3-chloro-4-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2H-triazole-4-carbonitrile
CID 122478112
5-[2-[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 170147279
5-[6-pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 122478987
3-benzyl-5-(4-fluorophenyl)triazole-4-carbonitrile
CID 11594304
5-[2-(3-bromo-4-fluorophenyl)-5-ethyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478360
5-[6-oxo-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-4-yl]-2H-triazole-4-carbonitrile
CID 137146927
5-[2-(4-fluoro-3-methylphenyl)-5-propyl-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 170147435
5-methyl-4-(2H-triazol-4-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 151982115
4-[4-(trifluoromethyl)pyrimidin-2-yl]aniline
CID 63319084
5-[2-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-thiazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1n[nH]nc1-c1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1nnc(-c2ccc(-c3nccc(C(F)(F)F)n3)cc2)c1C#N.
What is the InChIKey of 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?
The InChIKey is SEIXWJGEVKODSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F6N11S/c29-27(30,31)17-7-5-16(6-8-17)26-39-24(23-18(11-35)40-43-41-23)20(46-26)13-45-19(12-36)22(42-44-45)14-1-3-15(4-2-14)25-37-10-9-21(38-25)28(32,33)34/h1-10H,13H2,(H,40,41,43).
What are the key properties of 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?
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 has a molecular weight of 649.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155424795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).