6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline

C16H15F3N4 — CID 158957611

IUPAC6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline
SMILESCC(C)(C)c1ccc2c(-c3n[nH]c(C(F)(F)F)n3)nccc2c1
InChIInChI=1S/C16H15F3N4/c1-15(2,3)10-4-5-11-9(8-10)6-7-20-12(11)13-21-14(23-22-13)16(17,18)19/h4-8H,1-3H3,(H,21,22,23)
InChIKeyBYWIHQGIWTWRIB-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.34
Rot. Bonds1

About 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline

6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline (PubChem CID 158957611) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline.

Molecular Properties

Compound Name6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline
PubChem CID158957611
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline
SMILESCC(C)(C)c1ccc2c(-c3n[nH]c(C(F)(F)F)n3)nccc2c1
InChIInChI=1S/C16H15F3N4/c1-15(2,3)10-4-5-11-9(8-10)6-7-20-12(11)13-21-14(23-22-13)16(17,18)19/h4-8H,1-3H3,(H,21,22,23)
InChIKeyBYWIHQGIWTWRIB-UHFFFAOYSA-N
XLogP4.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,6-difluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57400854
2-methyl-2-(3-(3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl)butan-1-amine
CID 57969770
2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 2501092
2-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-5-[2-(1H-tetrazol-5-yl)-phenyl]-pyridine
CID 9888159
3-[4-(3,5-Dibutyl-[1,2,4]triazol-1-ylmethyl)-phenyl]-2-(1H-tetrazol-5-yl)-pyridine
CID 19976676
[1-[3-methyl-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclobutyl]methanamine
CID 42633780
N-(4-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57392125
N-(2,4-difluorophenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57397437
N-(5-fluoro-2-methylphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57400853
[1-[3-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]cyclobutyl]methanamine
CID 57969602
5-imidazol-1-yl-2-[2-methyl-4-(2H-tetrazol-5-yl)phenyl]pyridine
CID 118978737
4-(2-(3-(4-(trifluoromethyl)-1H-imidazol-2-yl)-1H-pyrazol-4-yl)vinyl)isoquinoline
CID 135922389

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline?
The IUPAC name of 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline (CID 158957611) is 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline.
What is the SMILES notation for 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline?
The canonical SMILES for 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline is CC(C)(C)c1ccc2c(-c3n[nH]c(C(F)(F)F)n3)nccc2c1.
What is the InChIKey of 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline?
The InChIKey is BYWIHQGIWTWRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-15(2,3)10-4-5-11-9(8-10)6-7-20-12(11)13-21-14(23-22-13)16(17,18)19/h4-8H,1-3H3,(H,21,22,23).
What are the key properties of 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline?
6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline has a molecular weight of 320.32 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]isoquinoline is sourced from PubChem (CID 158957611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).