3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole

C28H36F3N3 — CID 142358483

IUPAC3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCCCCc1nnc(-c2cc(C(F)(F)F)ccc2C(C)(C)C(C)C)n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C28H36F3N3/c1-9-10-11-24-32-33-26(34(24)25-19(5)14-18(4)15-20(25)6)22-16-21(28(29,30)31)12-13-23(22)27(7,8)17(2)3/h12-17H,9-11H2,1-8H3
InChIKeyMGVMNFMUMMCGAJ-UHFFFAOYSA-N
MW471.61 g/mol
LogP8.15
Rot. Bonds7

About 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole

3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole (PubChem CID 142358483) has the molecular formula C28H36F3N3 and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
PubChem CID142358483
Molecular FormulaC28H36F3N3
Molecular Weight471.61 g/mol
Exact Mass471.29
IUPAC Name3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole
SMILESCCCCc1nnc(-c2cc(C(F)(F)F)ccc2C(C)(C)C(C)C)n1-c1c(C)cc(C)cc1C
InChIInChI=1S/C28H36F3N3/c1-9-10-11-24-32-33-26(34(24)25-19(5)14-18(4)15-20(25)6)22-16-21(28(29,30)31)12-13-23(22)27(7,8)17(2)3/h12-17H,9-11H2,1-8H3
InChIKeyMGVMNFMUMMCGAJ-UHFFFAOYSA-N
XLogP8.15
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.61
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(bromomethyl)-4-ethyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 115399573
[5-[2-bromo-5-(trifluoromethyl)phenyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
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[2,5-bis(trifluoromethyl)phenyl]-[2-hexan-2-yl-5-(trifluoromethyl)phenyl]phosphane
CID 130460276
3-[2-bromo-5-(trifluoromethyl)phenyl]-5-(chloromethyl)-4-methyl-1,2,4-triazole
CID 113302151
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CID 527298
N-ethyl-1-[2-methyl-4-(trifluoromethyl)phenyl]hexan-1-amine
CID 102758491
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CID 171647436
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CID 66480732
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
N-tert-butyl-2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-amine
CID 102756073
4-tert-butyl-1-(1,1-difluoropropyl)-2-methylbenzene
CID 116841304
1-tert-butyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 130454920

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole (CID 142358483) is 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole is CCCCc1nnc(-c2cc(C(F)(F)F)ccc2C(C)(C)C(C)C)n1-c1c(C)cc(C)cc1C.
What is the InChIKey of 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
The InChIKey is MGVMNFMUMMCGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3/c1-9-10-11-24-32-33-26(34(24)25-19(5)14-18(4)15-20(25)6)22-16-21(28(29,30)31)12-13-23(22)27(7,8)17(2)3/h12-17H,9-11H2,1-8H3.
What are the key properties of 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole?
3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole has a molecular weight of 471.61 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[2-(2,3-dimethylbutan-2-yl)-5-(trifluoromethyl)phenyl]-4-(2,4,6-trimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 142358483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).