2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile

C21H16F6N4 — CID 15036493

IUPAC2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCc1cccc(C(F)(F)F)c1)(Cn1cncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4/c22-20(23,24)17-5-1-3-15(9-17)7-8-19(11-28,12-31-14-29-13-30-31)16-4-2-6-18(10-16)21(25,26)27/h1-6,9-10,13-14H,7-8,12H2
InChIKeyVLKOBPGUNWZHMG-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.41
Rot. Bonds6

About 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile

2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 15036493) has the molecular formula C21H16F6N4 and a molecular weight of 438.38 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile
PubChem CID15036493
Molecular FormulaC21H16F6N4
Molecular Weight438.38 g/mol
Exact Mass438.13
IUPAC Name2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CC(CCc1cccc(C(F)(F)F)c1)(Cn1cncn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F6N4/c22-20(23,24)17-5-1-3-15(9-17)7-8-19(11-28,12-31-14-29-13-30-31)16-4-2-6-18(10-16)21(25,26)27/h1-6,9-10,13-14H,7-8,12H2
InChIKeyVLKOBPGUNWZHMG-UHFFFAOYSA-N
XLogP5.41
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-(4-phenylphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 19910726
1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazole
CID 23274336
2-methyl-2-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanenitrile
CID 174911049
4-(1,2,4-triazol-1-yl)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 131888980
2-(1,2,4-triazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 3299775
4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 15036518
2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 155351066
6-[3-(trifluoromethyl)phenyl]hexanenitrile
CID 54276066
N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 94840300
calcium 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
CID 11588025
6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CID 54306373
2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
CID 14699393

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile (CID 15036493) is 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile is N#CC(CCc1cccc(C(F)(F)F)c1)(Cn1cncn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is VLKOBPGUNWZHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4/c22-20(23,24)17-5-1-3-15(9-17)7-8-19(11-28,12-31-14-29-13-30-31)16-4-2-6-18(10-16)21(25,26)27/h1-6,9-10,13-14H,7-8,12H2.
What are the key properties of 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile?
2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 438.38 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 15036493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).