6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile

C16H17F3N4O — CID 54306373

IUPAC6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
SMILESCOc1ccccc1C(C#N)(CCCC(F)(F)F)Cn1cncn1
InChIInChI=1S/C16H17F3N4O/c1-24-14-6-3-2-5-13(14)15(9-20,7-4-8-16(17,18)19)10-23-12-21-11-22-23/h2-3,5-6,11-12H,4,7-8,10H2,1H3
InChIKeySHUSJQADZLHKNN-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.48
Rot. Bonds7

About 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile

6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (PubChem CID 54306373) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
PubChem CID54306373
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
SMILESCOc1ccccc1C(C#N)(CCCC(F)(F)F)Cn1cncn1
InChIInChI=1S/C16H17F3N4O/c1-24-14-6-3-2-5-13(14)15(9-20,7-4-8-16(17,18)19)10-23-12-21-11-22-23/h2-3,5-6,11-12H,4,7-8,10H2,1H3
InChIKeySHUSJQADZLHKNN-UHFFFAOYSA-N
XLogP3.48
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CID 14699394
2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)pentanenitrile
CID 14699393
4-(4-chlorophenyl)-2-(2-ethoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 15036518
2-(1,2,4-triazol-1-ylmethyl)-2,4-bis[3-(trifluoromethyl)phenyl]butanenitrile
CID 15036493
4-phenyl-2-(4-phenylphenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 19910726
1-(3,3-difluoro-2-methoxy-3-methylsulfanyl-2-phenylpropyl)-1,2,4-triazole
CID 139796626
2-(3-chlorophenyl)-4-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
CID 15036479
1-[2-(2-fluorophenyl)-2-(4-fluorophenyl)propyl]-1,2,4-triazole
CID 123171054
(2R,3R)-3-amino-2-(2-fluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10658310
1,1-dimethoxy-2-phenyl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 13491628
3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
CID 22645501
2-(2-fluorophenyl)-3-(triazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18986656

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The IUPAC name of 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (CID 54306373) is 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.
What is the SMILES notation for 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The canonical SMILES for 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is COc1ccccc1C(C#N)(CCCC(F)(F)F)Cn1cncn1.
What is the InChIKey of 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The InChIKey is SHUSJQADZLHKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c1-24-14-6-3-2-5-13(14)15(9-20,7-4-8-16(17,18)19)10-23-12-21-11-22-23/h2-3,5-6,11-12H,4,7-8,10H2,1H3.
What are the key properties of 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile has a molecular weight of 338.33 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-(2-methoxyphenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is sourced from PubChem (CID 54306373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).